StartDate: 2026-05-30 06:06:36+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: bff9b1f22766444663aa72d545fa8688475d37ce CommitTime: 2026-05-29 18:44:43 +0200 CommitAuthor: Ole Schütt CommitSubject: Docker: Disable GauXC for toolchain cuda builds (#5316) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=bff9b1f22766444663aa72d545fa8688475d37ce 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 420MB 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 7f7602a82106: Waiting 9c3d619183d2: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 6cb9b761b877: Waiting 6e8af4fd0a07: Waiting 15a17189b2df: Waiting 02cb0e091e33: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 32f112e3802c: Verifying Checksum 32f112e3802c: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 02cb0e091e33: Download complete 9c3d619183d2: Verifying Checksum 9c3d619183d2: Download complete 7f7602a82106: Verifying Checksum 7f7602a82106: Download complete 02559cd4bc8d: 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 ---> d8bfc1674c90 Step 8/46 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> de928c312410 Step 9/46 : RUN mkdir scripts ---> Using cache ---> 4aed4b85b643 Step 10/46 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./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 ---> ce9efe84db60 Step 11/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> dfc1a5ca7e3f Step 12/46 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --gpu-ver=V100 --dry-run ---> Using cache ---> 1bc3916e19c7 Step 13/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> bbd97369be82 Step 14/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> fbbd58fb6405 Step 15/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 9707298b4465 Step 16/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 10af8edef201 Step 17/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> cde1e5c7df26 Step 18/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> e634e183ddda Step 19/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 90e1d29eaee5 Step 20/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 456e432c42cd Step 21/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 25314ed00994 Step 22/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 2f32d5fcf1ca Step 23/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> f6eb71d2ea73 Step 24/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 89a999028ecd Step 25/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 994f8eb74f3e Step 26/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 01864cffba69 Step 27/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> f95967d7a8d0 Step 28/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 31d48d930cfd Step 29/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 4bf36ab716f8 Step 30/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 15cdb25c3058 Step 31/46 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> bb85124b51c6 Step 32/46 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> d38f00b6670a Step 33/46 : WORKDIR /opt/cp2k ---> Using cache ---> e2d831fdcbb9 Step 34/46 : COPY ./src ./src ---> f6e506692623 Step 35/46 : COPY ./data ./data ---> 81ee8d55d19d Step 36/46 : COPY ./tools/build_utils ./tools/build_utils ---> 9b30608f473b Step 37/46 : COPY ./cmake ./cmake ---> fa033bdb85d1 Step 38/46 : COPY ./CMakeLists.txt . ---> d7bf29e15a81 Step 39/46 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> dca0dae1f8fe Step 40/46 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 5874009a4639 ==================== 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 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication -- 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 -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES -- 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 ------------------------------------------------------------ - 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_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.001/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 -- Checking for module 'libint2' -- Package 'libint2', required by 'virtual:world', not found -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a (Required is at least version "3.0.0") -- Found LibSPG: /opt/cp2k-toolchain/install/spglib-2.7.0/lib/libsymspg.a -- Found HDF5: hdf5-shared (found version "2.1.1") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.33/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- 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 '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-2026.02.001/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. -------------------------------------------------------------------- - - - 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: ON - ScaLAPACK - vendor: auto - include directories: - libraries: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a - Hardware Acceleration: - CUDA: - GPU architecture number: 70 - GPU profiling enabled: - GPU accelerated modules - ELPA module: ON - GRID module: ON - DBM module: ON - PW module: ON - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - HDF5 - version: 2.1.1 - 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 - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmm.so - 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 - SIRIUS - include directories: - libraries: - COSMA - include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4/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: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include - libraries: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a - ELPA - include directories: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/include/elpa_openmp-2026.02.001 - libraries: /opt/cp2k-toolchain/install/elpa-2026.02.001/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - DFTD4 - DeePMD - PEXSI - ACE (libpace) - TBLITE - Spglib - LibSMEAGOL - MiMiC - openPMD - DLA-Future - PLUMED - LibFCI - GauXC - Libvori - LibTorch - TREXIO - GreenX After building and installing CP2K the regtests can be run with the following command: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin psmp -- Configuring done (14.6s) -- Generating done (0.5s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 5874009a4639 ---> ca72c32e6af0 Step 41/46 : COPY ./benchmarks ./benchmarks ---> 413b4fa5850e Step 42/46 : COPY ./tools/regtesting ./tools/regtesting ---> afedc9dc49af Step 43/46 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> f90e40ce3533 Step 44/46 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 9eba93bc9050 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma xsmm dbcsr_acc sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 ========== 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 0.036 0.037 99.584 99.584 qs_mol_dyn_low 1 2.0 0.005 0.005 99.152 99.155 qs_forces 11 3.9 0.002 0.002 99.102 99.102 qs_energies 11 4.9 0.001 0.001 87.995 87.998 scf_env_do_scf 11 5.9 0.001 0.001 72.691 72.691 velocity_verlet 10 3.0 0.002 0.002 61.990 62.008 scf_env_do_scf_inner_loop 108 6.5 0.006 0.008 61.580 61.580 rebuild_ks_matrix 119 8.3 0.001 0.001 26.723 26.726 qs_ks_build_kohn_sham_matrix 119 9.3 0.019 0.019 26.722 26.726 dbcsr_multiply_generic 2286 12.5 0.145 0.146 25.931 26.023 qs_ks_update_qs_env 119 7.6 0.001 0.001 24.755 24.759 qs_scf_new_mos 108 7.5 0.001 0.001 20.991 20.996 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.990 20.996 qs_rho_update_rho_low 119 7.7 0.001 0.001 20.686 20.695 calculate_rho_elec 119 8.7 0.874 0.880 20.685 20.694 ot_scf_mini 108 9.5 0.003 0.003 19.009 19.015 fft_wrap_pw1pw2 1201 11.6 0.024 0.024 16.925 16.952 fft_wrap_pw1pw2_140 487 12.2 0.003 0.003 14.585 14.629 sum_up_and_integrate 119 10.3 0.003 0.003 13.715 13.788 integrate_v_rspace 119 11.3 0.352 0.353 13.619 13.691 multiply_cannon 2286 13.5 0.337 0.343 12.887 12.935 multiply_cannon_loop 2286 14.5 0.263 0.272 11.760 11.786 make_m2s 4572 13.5 0.043 0.044 11.391 11.405 make_images 4572 14.5 1.238 1.278 11.215 11.230 density_rs2pw 119 9.7 0.008 0.008 10.993 11.101 init_scf_loop 11 6.9 0.000 0.000 11.021 11.021 ot_mini 108 10.5 0.001 0.001 11.011 11.016 grid_collocate_task_list 119 9.7 8.788 8.869 8.788 8.869 pw_gpu_r3dc1d_3d_ps 606 13.1 2.381 2.400 8.668 8.674 pw_gpu_c1dr3d_3d_ps 595 14.2 2.283 2.295 8.228 8.248 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.916 8.035 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 7.798 7.798 prepare_preconditioner 11 7.9 0.000 0.000 7.569 7.585 make_preconditioner 11 8.9 0.000 0.000 7.569 7.585 hybrid_alltoall_any 4725 16.4 4.886 4.944 6.788 6.873 init_scf_run 11 5.9 0.000 0.000 6.829 6.829 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.828 6.828 grid_integrate_task_list 119 12.3 6.725 6.798 6.725 6.798 make_images_data 4572 15.5 0.054 0.055 6.662 6.730 qs_ot_get_derivative 108 11.5 0.002 0.002 6.659 6.664 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.354 6.608 potential_pw2rs 119 12.3 0.037 0.038 6.542 6.542 multiply_cannon_multrec 4572 15.5 2.148 2.189 6.271 6.295 mp_alltoall_z22v 1201 15.6 4.304 4.379 4.304 4.379 ot_diis_step 108 11.5 0.006 0.006 4.327 4.327 build_core_ppl_forces 11 5.9 3.978 4.063 3.978 4.063 wfi_extrapolate 11 7.9 0.001 0.001 3.985 3.985 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.957 3.983 mp_waitall_1 64495 16.9 3.841 3.939 3.841 3.939 dbcsr_complete_redistribute 329 12.2 1.411 1.444 3.503 3.781 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.776 3.779 apply_single 119 13.6 0.001 0.001 3.775 3.779 dbcsr_mm_accdrv_process 9594 16.2 0.628 0.760 3.722 3.723 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.442 3.477 calculate_dm_sparse 119 9.5 0.001 0.001 3.358 3.369 qs_ot_get_p 119 10.4 0.001 0.001 3.289 3.292 multiply_cannon_sync_h2d 4572 15.5 3.060 3.126 3.060 3.126 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.070 3.070 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.873 2.873 transfer_rs2pw 487 10.6 0.008 0.008 2.678 2.818 copy_dbcsr_to_fm 153 11.3 0.004 0.004 2.713 2.726 pw_poisson_solve 119 10.3 0.003 0.003 2.699 2.701 yz_to_x 606 14.1 0.460 0.464 2.651 2.699 x_to_yz 595 15.2 0.504 0.510 2.617 2.635 jit_kernel_multiply 12 15.8 2.501 2.633 2.501 2.633 qs_create_task_list 11 7.9 0.000 0.000 2.552 2.631 generate_qs_task_list 11 8.9 1.163 1.172 2.552 2.631 transfer_rs2pw_140 130 11.5 1.572 1.594 2.237 2.386 calculate_first_density_matrix 1 7.0 0.000 0.000 2.384 2.384 cp_fm_cholesky_invert 11 10.9 2.313 2.313 2.313 2.313 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.312 2.313 pw_gpu_fg 606 14.1 2.219 2.242 2.219 2.242 qs_ot_get_derivative_taylor 59 13.0 0.002 0.003 2.219 2.220 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.088 2.100 qs_ot_p2m_diag 50 11.0 0.085 0.087 2.098 2.100 copy_fm_to_dbcsr 176 11.2 0.002 0.002 1.812 2.081 build_core_ppl 11 7.9 2.026 2.068 2.026 2.068 dbcsr_special_finalize 6858 15.5 0.039 0.039 2.064 2.066 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64", label="H2O-64", y=99.584, 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=70.903, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=8.788, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=6.725, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.886, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=4.304, yerr=0.0 PlotPoint: plot="H2O-64_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.978, 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 0.036 0.036 93.615 93.615 qs_mol_dyn_low 1 2.0 0.004 0.005 93.164 93.167 qs_forces 11 3.9 0.002 0.002 93.116 93.116 qs_energies 11 4.9 0.001 0.001 81.939 81.939 scf_env_do_scf 11 5.9 0.001 0.001 65.906 65.906 velocity_verlet 10 3.0 0.001 0.002 59.619 59.636 scf_env_do_scf_inner_loop 96 6.5 0.005 0.008 54.816 54.816 rebuild_ks_matrix 107 8.3 0.001 0.001 25.026 25.028 qs_ks_build_kohn_sham_matrix 107 9.3 0.017 0.017 25.025 25.027 dbcsr_multiply_generic 1966 12.4 0.127 0.128 23.876 23.900 qs_ks_update_qs_env 107 7.6 0.001 0.001 22.856 22.858 qs_scf_new_mos 96 7.5 0.001 0.001 19.001 19.003 qs_scf_loop_do_ot 96 8.5 0.001 0.001 19.001 19.002 qs_rho_update_rho_low 107 7.7 0.001 0.001 17.755 17.771 calculate_rho_elec 107 8.7 0.783 0.788 17.754 17.770 ot_scf_mini 96 9.5 0.003 0.003 17.255 17.256 fft_wrap_pw1pw2 1081 11.6 0.020 0.021 15.351 15.379 sum_up_and_integrate 107 10.3 0.002 0.002 13.346 13.370 integrate_v_rspace 107 11.3 0.321 0.321 13.261 13.285 fft_wrap_pw1pw2_140 439 12.2 0.003 0.003 13.214 13.272 multiply_cannon 1966 13.4 0.299 0.303 11.812 12.039 init_scf_loop 11 6.9 0.000 0.000 11.003 11.003 make_m2s 3932 13.4 0.039 0.039 10.616 10.842 make_images 3932 14.4 1.183 1.290 10.458 10.683 multiply_cannon_loop 1966 14.4 0.224 0.226 10.665 10.682 density_rs2pw 107 9.7 0.007 0.007 10.029 10.121 ot_mini 96 10.5 0.001 0.001 10.031 10.032 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 8.670 8.670 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 7.895 8.016 pw_gpu_r3dc1d_3d_ps 546 13.1 2.255 2.372 7.969 7.978 prepare_preconditioner 11 7.9 0.000 0.000 7.618 7.625 make_preconditioner 11 8.9 0.000 0.000 7.617 7.625 pw_gpu_c1dr3d_3d_ps 535 14.2 2.045 2.063 7.356 7.376 grid_integrate_task_list 107 12.3 7.088 7.111 7.088 7.111 grid_collocate_task_list 107 9.7 6.920 6.989 6.920 6.989 init_scf_run 11 5.9 0.000 0.000 6.700 6.701 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.700 6.700 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.400 6.655 hybrid_alltoall_any 4079 16.3 4.491 4.687 6.355 6.385 make_images_data 3932 15.4 0.047 0.048 6.196 6.211 qs_ot_get_derivative 96 11.5 0.001 0.001 5.962 5.963 potential_pw2rs 107 12.3 0.033 0.033 5.852 5.853 multiply_cannon_multrec 3932 15.4 1.900 1.904 5.809 5.815 qs_env_update_s_mstruct 11 6.9 0.000 0.000 4.292 4.466 mp_alltoall_z22v 1081 15.6 3.905 4.071 3.905 4.071 build_core_ppl_forces 11 5.9 3.981 4.052 3.981 4.052 ot_diis_step 96 11.5 0.005 0.005 4.048 4.048 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 3.939 3.977 wfi_extrapolate 11 7.9 0.001 0.001 3.916 3.916 dbcsr_complete_redistribute 317 12.2 1.418 1.437 3.617 3.877 mp_waitall_1 55487 16.8 3.524 3.774 3.524 3.774 apply_preconditioner_dbcsr 107 12.6 0.000 0.000 3.679 3.681 apply_single 107 13.6 0.001 0.001 3.678 3.681 dbcsr_mm_accdrv_process 8450 16.1 0.659 0.871 3.571 3.575 qs_create_task_list 11 7.9 0.000 0.000 3.417 3.551 generate_qs_task_list 11 8.9 1.433 1.448 3.417 3.551 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 3.155 3.155 calculate_dm_sparse 107 9.5 0.001 0.001 3.045 3.045 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.953 2.954 copy_dbcsr_to_fm 147 11.2 0.004 0.004 2.860 2.893 qs_ot_get_p 107 10.4 0.001 0.001 2.886 2.888 multiply_cannon_sync_h2d 3932 15.4 2.736 2.770 2.736 2.770 jit_kernel_multiply 12 15.7 2.377 2.585 2.377 2.585 yz_to_x 546 14.1 0.417 0.423 2.448 2.580 transfer_rs2pw 439 10.6 0.007 0.007 2.397 2.522 pw_poisson_solve 107 10.3 0.002 0.002 2.415 2.418 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.397 2.398 x_to_yz 535 15.2 0.451 0.453 2.324 2.350 calculate_first_density_matrix 1 7.0 0.000 0.000 2.349 2.349 transfer_dbcsr_to_fm 11 10.9 0.001 0.001 2.252 2.283 cp_fm_cholesky_invert 11 10.9 2.255 2.255 2.255 2.255 transfer_rs2pw_140 118 11.5 1.428 1.447 1.992 2.128 build_core_ppl 11 7.9 2.043 2.061 2.043 2.061 copy_fm_to_dbcsr 170 11.1 0.001 0.001 1.801 2.055 pw_gpu_fg 546 14.1 1.982 2.000 1.982 2.000 build_kinetic_matrix_low 22 6.9 1.839 1.857 1.939 1.957 build_overlap_matrix_low 22 6.9 1.797 1.817 1.890 1.911 qs_ot_get_derivative_taylor 53 13.0 0.002 0.002 1.874 1.875 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="H2O-64_nonortho", label="H2O-64_nonortho", y=93.615, 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=67.22999999999999, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=7.088, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=6.92, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=4.491, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="build_core_ppl_forces", label="build_core_ppl_forces", y=3.981, yerr=0.0 PlotPoint: plot="H2O-64_nonortho_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=3.905, 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 0.055 0.057 288.456 288.458 qs_mol_dyn_low 1 2.0 0.005 0.005 287.713 287.718 qs_forces 11 3.9 0.002 0.002 287.662 287.665 qs_energies 11 4.9 0.001 0.001 255.351 255.353 velocity_verlet 10 3.0 0.001 0.002 234.794 234.810 scf_env_do_scf 11 5.9 0.001 0.002 234.045 234.048 scf_env_do_scf_inner_loop 130 6.8 0.007 0.011 202.289 202.291 rebuild_ks_matrix 141 8.6 0.001 0.001 156.966 156.973 qs_ks_build_kohn_sham_matrix 141 9.6 0.023 0.023 156.965 156.972 qs_ks_update_qs_env 148 7.8 0.002 0.002 142.531 142.539 fft_wrap_pw1pw2 2408 13.0 0.055 0.056 83.696 84.107 qs_vxc_create 141 10.6 0.002 0.002 79.916 79.942 xc_vxc_pw_create 141 11.6 1.745 1.752 79.914 79.940 fft_wrap_pw1pw2_200 1562 14.3 0.010 0.010 79.379 79.833 qs_rho_update_rho_low 141 7.9 0.001 0.001 68.998 69.007 calculate_rho_elec 141 8.9 1.484 1.485 68.997 69.007 sum_up_and_integrate 141 10.6 0.004 0.004 59.813 59.967 integrate_v_rspace 141 11.6 0.262 0.266 59.589 59.743 xc_rho_set_and_dset_create 141 12.6 1.135 1.160 46.893 47.387 xc_pw_derive 846 13.6 0.012 0.013 46.598 46.980 grid_integrate_task_list 141 12.6 46.056 46.211 46.056 46.211 grid_collocate_task_list 141 9.9 45.285 45.459 45.285 45.459 pw_gpu_c1dr3d_3d_ps 1269 15.3 12.980 13.017 44.918 44.929 pw_gpu_r3dc1d_3d_ps 1139 14.6 11.753 11.829 38.708 39.130 init_scf_loop 18 6.8 0.001 0.001 31.687 31.687 xc_pw_divergence 141 12.6 0.007 0.007 30.781 31.191 dbcsr_multiply_generic 2434 12.5 0.167 0.167 22.988 23.144 mp_alltoall_z22v 2408 17.0 22.560 22.768 22.560 22.768 density_rs2pw 141 9.9 0.011 0.011 22.193 22.376 xc_functional_eval 141 13.6 0.002 0.002 21.403 21.840 pbe_lda_eval 141 14.6 21.401 21.838 21.401 21.838 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 16.768 16.936 qs_scf_new_mos 130 7.8 0.001 0.001 16.201 16.208 qs_scf_loop_do_ot 130 8.8 0.001 0.001 16.200 16.207 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 15.355 15.355 x_to_yz 1269 16.3 3.004 3.009 14.750 14.842 ot_scf_mini 130 9.8 0.004 0.004 14.469 14.477 potential_pw2rs 141 12.6 0.071 0.072 13.269 13.273 yz_to_x 1139 15.6 2.139 2.139 12.952 13.247 multiply_cannon 2434 13.5 0.362 0.365 11.875 11.883 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 11.392 11.392 prepare_preconditioner 18 7.8 0.000 0.000 10.909 10.911 make_preconditioner 18 8.8 0.000 0.000 10.908 10.911 multiply_cannon_loop 2434 14.5 0.286 0.290 10.653 10.670 pw_gpu_sf 1269 16.3 10.079 10.089 10.079 10.089 init_scf_run 11 5.9 0.000 0.000 9.429 9.429 scf_env_initial_rho_setup 11 6.9 0.000 0.001 9.428 9.428 make_m2s 4868 13.5 0.050 0.050 9.297 9.307 make_images 4868 14.5 1.344 1.348 9.082 9.092 ot_mini 130 10.8 0.001 0.001 8.841 8.848 pw_gpu_fg 1139 15.6 8.725 8.799 8.725 8.799 build_core_ppl_forces 11 5.9 8.580 8.747 8.580 8.747 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 7.270 7.310 pw_gpu_ffc 1269 16.3 7.087 7.122 7.087 7.122 wfi_extrapolate 11 7.9 0.001 0.001 6.716 6.716 multiply_cannon_multrec 4868 15.5 2.219 2.229 6.048 6.051 pw_poisson_solve 141 10.6 0.003 0.004 5.678 5.681 qs_ot_get_derivative 130 11.8 0.002 0.002 5.420 5.425 make_full_single_inverse 18 9.8 0.003 0.003 5.390 5.392 transfer_rs2pw 575 10.9 0.011 0.012 5.118 5.345 build_kinetic_matrix_low 22 6.9 5.221 5.234 5.313 5.327 pw_gpu_cff 1139 15.6 5.211 5.233 5.211 5.233 build_overlap_matrix_low 22 6.9 5.097 5.101 5.173 5.177 pw_derive 1269 13.9 4.862 4.869 4.862 4.869 make_images_data 4868 15.5 0.060 0.061 4.779 4.788 hybrid_alltoall_any 5031 16.4 3.324 3.342 4.767 4.774 make_full_inverse_cholesky 18 9.8 0.001 0.001 4.488 4.687 transfer_rs2pw_200 152 11.8 3.081 3.129 4.254 4.487 mp_waitall_1 68727 17.0 4.110 4.136 4.110 4.136 qs_env_update_s_mstruct 11 6.9 0.000 0.000 3.722 3.777 transfer_pw2rs 575 13.5 0.007 0.007 3.679 3.681 dbcsr_mm_accdrv_process 11330 16.3 1.303 1.635 3.515 3.520 ot_diis_step 130 11.8 0.006 0.006 3.392 3.392 build_core_ppl 11 7.9 3.309 3.357 3.309 3.357 pw_copy 2115 13.1 3.234 3.235 3.234 3.235 fft_wrap_pw1pw2_70 282 13.2 0.002 0.002 3.145 3.176 arnoldi_generalized_ev 18 10.8 0.001 0.001 3.025 3.026 dbcsr_complete_redistribute 367 11.9 1.256 1.271 2.777 2.999 dbcsr_sym_matrix_vector_mult 1441 12.6 0.038 0.038 2.971 2.972 transfer_pw2rs_200 152 14.2 1.899 1.910 2.935 2.935 apply_preconditioner_dbcsr 148 12.8 0.000 0.000 2.899 2.907 apply_single 148 13.8 0.001 0.001 2.899 2.906 gev_build_subspace 27 11.6 0.011 0.011 2.771 2.771 calculate_dm_sparse 141 9.7 0.001 0.001 2.711 2.711 cp_dbcsr_sm_fm_multiply 50 9.3 0.002 0.002 2.667 2.668 dbcsr_sym_matrix_vector_mult_l 1441 13.6 2.590 2.603 2.597 2.610 qs_ot_get_derivative_taylor 113 12.9 0.004 0.004 2.563 2.568 pw_poisson_set 142 11.5 0.005 0.005 2.563 2.566 qs_create_task_list 11 7.9 0.000 0.000 2.429 2.444 generate_qs_task_list 11 8.9 1.338 1.345 2.429 2.444 pw_integral_ab_c1d_c1d_gs 141 11.6 2.186 2.189 2.208 2.210 multiply_cannon_sync_h2d 4868 15.5 2.146 2.161 2.146 2.161 cp_dbcsr_sm_fm_multiply_core 50 10.3 0.000 0.000 2.085 2.085 calculate_first_density_matrix 1 7.0 0.000 0.000 1.927 1.927 jit_kernel_multiply 10 15.0 1.602 1.926 1.602 1.926 copy_dbcsr_to_fm 163 10.9 0.004 0.004 1.861 1.896 pw_axpy 1410 12.0 1.882 1.891 1.882 1.891 copy_fm_to_dbcsr 204 10.9 0.002 0.002 1.691 1.889 qs_ot_get_p 148 10.6 0.001 0.002 1.856 1.862 dbcsr_special_finalize 7302 15.5 0.040 0.040 1.781 1.786 cp_fm_cholesky_invert 18 10.8 1.735 1.735 1.735 1.735 dbcsr_merge_single_wm 4868 16.5 0.152 0.154 1.648 1.654 mp_sendrecv_dv 575 12.9 1.434 1.614 1.434 1.614 multiply_cannon_metrocomm1 4868 15.5 0.014 0.014 1.525 1.538 dbcsr_dot 1375 12.3 1.395 1.396 1.491 1.500 transfer_dbcsr_to_fm 18 10.8 0.002 0.002 1.267 1.293 calculate_rho_core 11 7.9 0.163 0.164 1.240 1.282 transfer_fm_to_dbcsr 18 9.8 0.000 0.000 1.030 1.224 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.215 1.215 dbcsr_sort_data 4868 17.5 1.154 1.156 1.154 1.156 dbcsr_finalize 5512 14.0 0.071 0.071 1.068 1.088 qs_ot_get_orbitals 130 10.8 0.001 0.001 1.024 1.024 dbcsr_merge_all 4922 15.2 0.216 0.217 0.939 0.959 mp_alltoall_d11v 2211 14.0 0.931 0.947 0.931 0.947 evaluate_core_matrix_traces 141 8.6 0.001 0.001 0.918 0.920 calculate_ptrace_kp 282 9.6 0.001 0.001 0.917 0.919 cp_fm_cholesky_decompose 36 10.4 0.886 0.913 0.886 0.913 make_images_pack 4868 15.5 0.831 0.837 0.848 0.854 dbcsr_copy 9186 13.4 0.238 0.240 0.846 0.846 cp_fm_uplo_to_full 55 13.3 0.638 0.842 0.638 0.842 fft_wrap_pw1pw2_30 282 13.2 0.001 0.002 0.816 0.828 grid_create_task_list 11 9.9 0.769 0.805 0.769 0.805 build_core_ppnl_forces 11 5.9 0.778 0.783 0.778 0.783 qs_ot_p2m_diag 19 11.0 0.035 0.035 0.769 0.769 make_basis_sm 18 9.0 0.001 0.001 0.727 0.728 transfer_rs2pw_70 141 11.9 0.465 0.465 0.668 0.673 qs_init_subsys 1 2.0 0.001 0.001 0.644 0.644 cp_dbcsr_syevd 19 12.0 0.002 0.002 0.644 0.644 mp_sum_d 4395 11.8 0.540 0.639 0.540 0.639 pw_zero 705 13.0 0.632 0.636 0.632 0.636 qs_env_setup 1 3.0 0.000 0.000 0.635 0.636 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 0.635 0.636 pw_env_rebuild 1 5.0 0.000 0.000 0.635 0.635 dbcsr_mm_accdrv_process_sort 11330 17.3 0.610 0.613 0.610 0.613 cp_fm_diag_elpa 19 13.0 0.000 0.000 0.608 0.609 pw_grid_setup 4 6.0 0.000 0.000 0.607 0.608 cp_fm_diag_elpa_base 19 14.0 0.597 0.599 0.608 0.608 pw_grid_setup_internal 4 7.0 0.007 0.007 0.597 0.598 mp_sum_l 7331 13.5 0.420 0.592 0.420 0.592 acc_transpose_blocks 4868 15.5 0.024 0.025 0.587 0.592 transfer_pw2rs_70 141 14.6 0.380 0.381 0.578 0.580 qs_ot_get_derivative_diag 17 12.0 0.001 0.001 0.565 0.567 dbcsr_copy_into_existing 22 7.9 0.545 0.547 0.546 0.547 dbcsr_sort_indices 13070 16.6 0.528 0.529 0.528 0.529 ot_scf_init 18 7.8 0.002 0.002 0.522 0.526 pw_grid_sort 4 8.0 0.354 0.357 0.479 0.482 dbcsr_data_copy_aa2 2783 15.5 0.467 0.477 0.467 0.477 mp_alltoall_i22 737 13.7 0.264 0.466 0.264 0.466 dbcsr_desymmetrize_deep 163 11.9 0.148 0.148 0.439 0.440 calculate_ecore_overlap 22 5.9 0.001 0.001 0.259 0.415 reorthogonalize_vectors 10 9.0 0.000 0.000 0.412 0.413 compute_matrix_w 11 5.9 0.000 0.000 0.397 0.399 calculate_w_matrix_ot 11 6.9 0.003 0.003 0.397 0.399 dbcsr_add_d 2189 13.1 0.004 0.004 0.392 0.392 dbcsr_add_anytype 2189 14.1 0.211 0.213 0.388 0.389 parallel_gemm_fm_cosma 100 8.9 0.385 0.386 0.385 0.386 setup_rec_index_2d 4868 14.5 0.370 0.372 0.370 0.372 pw_scale 564 12.1 0.341 0.347 0.341 0.347 cp_dbcsr_alloc_block_from_nbl 88 7.7 0.220 0.221 0.344 0.346 build_qs_neighbor_lists 11 6.9 0.001 0.001 0.323 0.325 multiply_cannon_multrec_finali 2434 16.5 0.006 0.006 0.315 0.317 dbcsr_mm_multrec_finalize 2434 17.5 0.025 0.026 0.309 0.311 pw_multiply_with 141 11.6 0.306 0.306 0.306 0.306 distribute_tasks 11 9.9 0.302 0.305 0.302 0.305 fft_wrap_pw1pw2_10 282 13.2 0.001 0.001 0.300 0.300 dbcsr_make_untransposed_blocks 2976 13.5 0.282 0.282 0.295 0.296 integrate_v_core_rspace 11 7.9 0.069 0.069 0.291 0.293 acc_transpose_blocks_sync 14604 16.5 0.282 0.290 0.282 0.290 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64PBE", label="w64PBE", y=288.456, 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=140.17400000000004, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=46.056, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="grid_collocate_task_list", label="grid_collocate_task_list", y=45.285, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=22.56, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pbe_lda_eval", label="pbe_lda_eval", y=21.401, yerr=0.0 PlotPoint: plot="w64PBE_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=12.98, 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 0.188 0.189 962.194 962.194 qs_mol_dyn_low 1 2.0 0.004 0.004 959.919 959.921 qs_forces 11 3.9 0.002 0.002 959.871 959.871 qs_energies 11 4.9 0.001 0.001 878.418 878.418 scf_env_do_scf 11 5.9 0.001 0.002 839.753 839.753 velocity_verlet 10 3.0 0.001 0.002 773.319 773.337 scf_env_do_scf_inner_loop 113 6.8 0.006 0.009 748.362 748.363 rebuild_ks_matrix 124 8.5 0.001 0.001 669.092 669.095 qs_ks_build_kohn_sham_matrix 124 9.5 0.021 0.021 669.091 669.094 qs_ks_update_qs_env 128 7.8 0.001 0.001 601.937 601.942 fft_wrap_pw1pw2 3235 12.6 0.075 0.076 457.116 457.457 fft_wrap_pw1pw2_400 1747 14.0 0.011 0.011 438.359 438.688 qs_vxc_create 124 10.5 0.002 0.002 410.676 410.684 xc_vxc_pw_create 124 11.5 4.923 4.931 410.674 410.682 xc_rho_set_and_dset_create 124 12.5 6.410 6.413 274.920 275.101 qs_rho_update_rho_low 124 7.9 0.001 0.001 234.110 234.114 calculate_rho_elec 248 8.9 7.127 7.130 234.108 234.113 pw_gpu_c1dr3d_3d_ps 1612 15.1 128.393 128.621 229.207 229.253 pw_gpu_r3dc1d_3d_ps 1623 14.1 130.177 130.399 227.814 228.108 sum_up_and_integrate 124 10.5 0.005 0.005 201.946 202.246 integrate_v_rspace 248 11.5 0.454 0.458 201.036 201.331 xc_pw_derive 744 13.5 0.012 0.012 196.635 196.855 density_rs2pw 248 9.9 0.021 0.021 174.178 174.634 xc_functional_eval 248 13.5 0.004 0.004 166.207 166.384 libxc_lda_eval 248 14.5 166.197 166.373 166.204 166.380 xc_pw_divergence 124 12.5 0.007 0.007 129.422 129.628 potential_pw2rs 248 12.5 0.307 0.308 103.069 103.141 grid_integrate_task_list 248 12.5 97.512 97.875 97.512 97.875 init_scf_loop 15 6.8 0.001 0.001 91.323 91.323 mp_alltoall_z22v 3235 16.6 76.094 76.306 76.094 76.306 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 67.941 67.941 grid_collocate_task_list 248 9.9 52.681 53.121 52.681 53.121 yz_to_x 1623 15.1 8.151 8.179 47.068 47.178 x_to_yz 1612 16.1 9.613 9.642 46.791 46.835 transfer_rs2pw 1003 10.9 0.021 0.021 37.692 38.162 transfer_rs2pw_400 259 11.8 27.193 27.304 32.975 33.434 pw_gpu_sf 1612 16.1 32.770 33.007 32.770 33.007 pw_gpu_fg 1623 15.1 32.059 32.103 32.059 32.103 transfer_pw2rs 1003 13.5 0.018 0.018 31.126 31.127 transfer_pw2rs_400 259 14.3 22.217 22.424 27.651 27.667 init_scf_run 11 5.9 0.000 0.000 24.888 24.888 scf_env_initial_rho_setup 11 6.9 0.000 0.001 24.888 24.888 dbcsr_multiply_generic 2237 12.6 0.150 0.151 20.997 21.310 pw_gpu_ffc 1612 16.1 21.225 21.235 21.225 21.235 wfi_extrapolate 11 7.9 0.002 0.002 20.605 20.605 pw_poisson_solve 124 10.5 0.004 0.004 18.425 18.430 pw_gpu_cff 1623 15.1 18.351 18.359 18.351 18.359 fft_wrap_pw1pw2_140 496 13.2 0.003 0.003 14.779 14.786 qs_scf_new_mos 113 7.8 0.001 0.001 14.364 14.367 qs_scf_loop_do_ot 113 8.8 0.001 0.001 14.363 14.366 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 13.338 13.486 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 13.272 13.272 pw_derive 1116 13.9 12.884 12.907 12.884 12.907 ot_scf_mini 113 9.8 0.003 0.003 12.864 12.866 multiply_cannon 2237 13.6 0.329 0.330 10.881 10.882 multiply_cannon_loop 2237 14.6 0.256 0.257 9.788 9.806 prepare_preconditioner 15 7.8 0.000 0.000 9.722 9.727 make_preconditioner 15 8.8 0.000 0.000 9.722 9.727 pw_copy 2356 13.2 9.586 9.607 9.586 9.607 mp_waitall_1 63639 17.0 9.154 9.340 9.154 9.340 pw_integral_ab_c1d_c1d_gs 124 11.5 8.655 8.859 8.913 8.916 make_m2s 4474 13.6 0.043 0.044 8.106 8.115 make_images 4474 14.6 1.179 1.181 7.917 7.928 ot_mini 113 10.8 0.001 0.001 7.842 7.843 mp_sendrecv_dv 1003 12.9 7.028 7.588 7.028 7.588 pw_poisson_set 125 11.5 0.006 0.006 7.052 7.057 qs_env_update_s_mstruct 11 6.9 0.000 0.000 6.972 7.000 build_core_ppl_forces 11 5.9 6.220 6.401 6.220 6.401 pw_axpy 1736 11.7 6.290 6.304 6.290 6.304 build_core_hamiltonian_matrix 11 6.9 0.001 0.001 5.958 5.984 multiply_cannon_multrec 4474 15.6 1.966 1.977 5.643 5.667 calculate_rho_core 11 7.9 0.440 0.440 4.962 4.987 qs_ot_get_derivative 113 11.8 0.002 0.002 4.887 4.890 make_full_single_inverse 15 9.8 0.002 0.002 4.770 4.771 build_kinetic_matrix_low 22 6.9 4.452 4.475 4.534 4.559 build_overlap_matrix_low 22 6.9 4.425 4.453 4.497 4.526 hybrid_alltoall_any 4622 16.5 2.884 2.893 4.182 4.199 make_full_inverse_cholesky 15 9.8 0.000 0.000 4.030 4.191 make_images_data 4474 15.6 0.053 0.053 4.150 4.151 transfer_rs2pw_140 248 11.9 2.968 2.990 3.964 3.986 dbcsr_mm_accdrv_process 10120 16.3 0.630 0.749 3.408 3.441 fft_wrap_pw1pw2_50 496 13.2 0.003 0.003 2.988 2.998 ot_diis_step 113 11.8 0.005 0.005 2.929 2.929 dbcsr_complete_redistribute 334 11.8 1.236 1.237 2.669 2.846 transfer_pw2rs_140 248 14.5 1.801 1.814 2.802 2.816 arnoldi_generalized_ev 15 10.8 0.000 0.000 2.630 2.632 dbcsr_sym_matrix_vector_mult 1292 12.5 0.034 0.034 2.589 2.589 build_core_ppl 11 7.9 2.548 2.586 2.548 2.586 cp_dbcsr_sm_fm_multiply 47 9.3 0.002 0.002 2.517 2.520 apply_preconditioner_dbcsr 128 12.8 0.000 0.000 2.492 2.494 apply_single 128 13.8 0.001 0.001 2.491 2.493 calculate_dm_sparse 124 9.7 0.001 0.001 2.459 2.464 gev_build_subspace 24 11.5 0.010 0.010 2.416 2.416 jit_kernel_multiply 12 15.1 2.235 2.385 2.235 2.385 qs_ot_get_derivative_taylor 96 12.9 0.004 0.004 2.332 2.332 dbcsr_sym_matrix_vector_mult_l 1292 13.5 2.265 2.270 2.270 2.275 pw_zero 744 12.7 2.264 2.265 2.264 2.265 qs_init_subsys 1 2.0 0.001 0.001 2.008 2.008 qs_env_setup 1 3.0 0.000 0.000 2.000 2.001 qs_env_rebuild_pw_env 23 5.3 0.000 0.000 2.000 2.001 pw_env_rebuild 1 5.0 0.000 0.000 2.000 2.001 copy_dbcsr_to_fm 148 10.8 0.004 0.004 1.972 1.991 cp_dbcsr_sm_fm_multiply_core 47 10.3 0.000 0.000 1.979 1.982 multiply_cannon_sync_h2d 4474 15.6 1.923 1.941 1.923 1.941 pw_grid_setup 4 6.0 0.000 0.000 1.935 1.936 calculate_first_density_matrix 1 7.0 0.000 0.000 1.915 1.915 pw_grid_setup_internal 4 7.0 0.020 0.020 1.902 1.903 qs_create_task_list 11 7.9 0.000 0.000 1.776 1.827 generate_qs_task_list 11 8.9 0.887 0.894 1.776 1.827 qs_ot_get_p 128 10.6 0.001 0.001 1.753 1.755 copy_fm_to_dbcsr 186 10.8 0.002 0.002 1.537 1.700 pw_grid_sort 4 8.0 1.151 1.158 1.562 1.568 dbcsr_special_finalize 6711 15.6 0.036 0.037 1.563 1.564 dbcsr_merge_single_wm 4474 16.6 0.136 0.139 1.443 1.444 transfer_dbcsr_to_fm 15 10.8 0.002 0.002 1.427 1.440 mp_sum_d 4093 11.6 1.068 1.418 1.068 1.418 cp_fm_cholesky_invert 15 10.8 1.408 1.408 1.408 1.408 multiply_cannon_metrocomm1 4474 15.6 0.013 0.013 1.373 1.384 integrate_v_core_rspace 11 7.9 0.155 0.156 1.323 1.326 dbcsr_dot 1213 12.2 1.201 1.201 1.279 1.289 cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.208 1.208 pw_scale 620 11.9 1.178 1.181 1.178 1.181 mp_sum_l 6740 13.5 0.784 1.101 0.784 1.101 transfer_fm_to_dbcsr 15 9.8 0.000 0.000 0.921 1.077 dbcsr_finalize 5109 14.0 0.063 0.063 1.023 1.037 dbcsr_sort_data 4474 17.6 1.006 1.008 1.006 1.008 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="w64SCAN", label="w64SCAN", y=962.194, 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=363.8209999999999, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="libxc_lda_eval", label="libxc_lda_eval", y=166.197, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_r3dc1d_3d_ps", label="pw_gpu_r3dc1d_3d_ps", y=130.177, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="pw_gpu_c1dr3d_3d_ps", label="pw_gpu_c1dr3d_3d_ps", y=128.393, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=97.512, yerr=0.0 PlotPoint: plot="w64SCAN_timings_6cpu_1gpu", name="mp_alltoall_z22v", label="mp_alltoall_z22v", y=76.094, 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 0.018 0.019 104.041 104.045 qs_energies 1 2.0 0.000 0.000 103.709 103.711 mp2_main 1 3.0 0.000 0.000 96.773 96.775 mp2_gpw_main 1 4.0 0.000 0.000 94.922 94.923 rpa_ri_compute_en 1 5.0 0.000 0.000 87.637 87.638 rpa_num_int 1 6.0 0.001 0.001 87.628 87.629 dbt_total 2336 9.6 0.020 0.020 69.414 69.414 compute_mat_P_omega 1 7.0 0.002 0.002 69.336 69.336 compute_mat_P_omega_contract 10 8.0 5.374 5.393 69.036 69.040 dbt_contract 787 11.0 0.048 0.048 46.091 46.094 dbt_tas_total 1149 12.2 0.133 0.133 36.113 36.114 dbt_tas_multiply 807 12.1 0.003 0.003 35.379 35.380 dbt_tas_dbm 807 14.1 0.005 0.005 27.756 27.757 dbm_multiply 807 16.1 26.427 26.606 26.427 26.606 compute_mat_P_omega_calc_M_occ 250 9.0 5.367 5.390 23.998 23.999 dbt_copy 1107 10.7 0.072 0.073 23.625 23.632 dbt_tas_mm_1N 524 15.1 0.003 0.003 17.939 18.209 dbt_reshape 594 11.8 6.566 6.694 16.086 16.131 compute_mat_P_omega_calc_M_vir 250 9.0 0.001 0.001 15.249 15.250 compute_QP_energies 1 7.0 0.000 0.000 11.847 11.847 compute_self_energy_cubic_gw 1 8.0 0.124 0.127 11.846 11.847 dbt_tas_reserve_blocks_index 3266 14.3 0.646 0.652 10.201 10.291 dbm_reserve_blocks 3634 15.3 9.887 9.980 9.887 9.980 dbt_crop 1042 12.0 6.527 6.581 8.804 8.876 compute_mat_P_omega_calc_P_t 250 9.0 0.001 0.001 8.864 8.864 dbt_reserve_blocks_index 2347 13.0 0.318 0.320 8.679 8.841 dbt_reserve_blocks_index_array 2289 12.1 0.011 0.011 8.466 8.649 mp_waitall_2 2656 15.9 7.633 7.652 7.633 7.652 dbt_tas_mm_2 251 15.0 0.003 0.003 7.576 7.577 mp2_ri_gpw_compute_in 1 5.0 0.001 0.001 7.275 7.275 dbt_communicate_buffer 594 12.8 0.011 0.011 6.928 6.950 scf_env_do_scf 1 3.0 0.000 0.000 6.356 6.356 scf_env_do_scf_inner_loop 17 4.0 0.001 0.001 6.356 6.356 contract_cubic_gw 21 9.0 0.000 0.000 5.675 5.675 compute_mat_P_omega_copy_M_vir 250 9.0 0.002 0.002 5.591 5.606 compute_mat_P_omega_copy_M_occ 250 9.0 0.001 0.002 5.388 5.410 dbcsr_multiply_generic 30 8.1 0.002 0.002 5.120 5.162 multiply_cannon 30 9.1 0.013 0.014 4.925 4.964 multiply_cannon_loop 30 10.1 0.004 0.004 4.871 4.910 multiply_cannon_multrec 60 11.1 0.142 0.150 4.291 4.298 dbt_tas_copy 511 11.5 2.409 2.416 4.053 4.137 dbcsr_mm_accdrv_process 328 12.3 0.040 0.040 3.989 3.995 jit_kernel_multiply 18 11.7 3.943 3.949 3.943 3.949 qs_scf_new_mos 17 5.0 0.000 0.000 3.352 3.390 get_2c_integrals 1 6.0 0.000 0.000 2.874 2.874 mp_sync 8688 11.6 2.458 2.646 2.458 2.646 trace_sigma_gw 21 9.0 0.358 0.364 2.641 2.641 fft_wrap_pw1pw2 301 10.2 0.006 0.006 2.514 2.519 mp2_ri_gpw_compute_in_copy_3c 6 6.0 0.226 0.227 2.358 2.493 qs_ks_build_kohn_sham_matrix 18 6.9 0.002 0.002 2.485 2.485 qs_ks_update_qs_env 17 5.0 0.000 0.000 2.453 2.454 rebuild_ks_matrix 17 6.0 0.000 0.000 2.446 2.447 convert_to_new_pgrid 2421 14.1 0.035 0.035 2.368 2.379 dbm_copy 1614 15.1 2.333 2.344 2.333 2.344 compute_W_cubic_GW 10 7.0 0.004 0.004 2.290 2.294 parallel_gemm_fm_cosma 105 8.4 2.134 2.215 2.134 2.215 build_3c_integrals 5 6.0 1.437 1.481 2.034 2.168 dbt_split_copyback 70 10.6 0.854 0.865 2.138 2.160 calculate_dm_sparse 17 6.0 0.000 0.000 2.064 2.106 cp_dbcsr_plus_fm_fm_t 17 7.0 0.000 0.000 2.063 2.105 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="GW_PBE_4benzene", label="GW_PBE_4benzene", y=104.041, 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=47.001, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=26.427, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=9.887, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=7.633, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=6.566, yerr=0.0 PlotPoint: plot="GW_PBE_4benzene_timings_6cpu_1gpu", name="dbt_crop", label="dbt_crop", y=6.527, 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 0.020 0.020 192.303 192.304 qs_forces 1 2.0 0.000 0.000 191.860 191.862 rebuild_ks_matrix 7 6.6 0.000 0.000 187.553 187.554 qs_ks_build_kohn_sham_matrix 7 7.6 0.002 0.002 187.553 187.554 hfx_ks_matrix 7 8.6 0.000 0.000 183.672 183.673 dbt_total 849 11.0 0.008 0.008 137.163 137.164 hfx_ri_update_ks 7 9.6 0.000 0.000 105.891 105.892 hfx_ri_update_ks_Pmat 7 10.6 21.858 21.954 105.887 105.888 qs_energies 1 3.0 0.000 0.000 101.344 101.345 scf_env_do_scf 1 4.0 0.000 0.000 99.257 99.258 qs_ks_update_qs_env 8 6.0 0.000 0.000 97.078 97.078 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 90.483 90.483 dbt_contract 207 12.4 0.048 0.048 79.432 79.432 hfx_ri_update_forces 1 7.0 1.026 1.038 77.779 77.779 dbt_tas_total 369 13.4 0.072 0.073 66.507 66.507 dbt_tas_multiply 216 13.5 0.001 0.001 63.725 63.725 dbt_copy 423 11.8 0.045 0.046 53.400 53.698 scf_env_do_scf_inner_loop 6 5.0 0.000 0.001 53.349 53.349 dbt_tas_dbm 216 15.5 0.002 0.002 50.391 50.391 dbm_multiply 216 17.5 47.719 47.754 47.719 47.754 init_scf_loop 2 5.0 0.000 0.000 45.907 45.907 hfx_ri_forces_Pmat_3c 1 8.0 3.227 3.257 45.624 45.631 dbt_reshape 175 13.2 17.430 17.671 40.555 40.908 hfx_ri_update_ks_Pmat_KS 63 11.6 0.001 0.001 30.175 30.175 precalc_derivatives 1 8.0 1.818 1.842 26.205 26.205 mp_waitall_2 1022 16.5 21.193 21.287 21.193 21.287 dbt_tas_mm_2 91 16.5 0.001 0.001 21.176 21.176 dbt_communicate_buffer 175 14.2 0.004 0.004 17.518 17.647 dbt_tas_reserve_blocks_index 1323 15.4 1.608 1.622 17.626 17.636 dbm_reserve_blocks 1491 16.3 16.716 16.718 16.716 16.718 hfx_ri_pre_scf_Pmat 1 12.0 0.000 0.000 16.250 16.250 dbt_tas_mm_3T 77 17.1 0.000 0.000 15.949 16.142 dbt_crop 372 13.7 12.007 12.019 15.616 15.742 hfx_ri_update_ks_Pmat_copy_2 63 11.6 0.000 0.000 14.807 14.807 dbt_reserve_blocks_index 889 14.5 0.595 0.600 14.248 14.352 hfx_ri_update_ks_Pmat_Px3C 63 11.6 0.000 0.000 14.226 14.226 dbt_reserve_blocks_index_array 859 13.5 0.007 0.007 13.980 14.083 build_3c_derivatives 3 9.0 2.160 2.182 13.816 13.819 dbt_tas_mm_3N 37 15.4 0.000 0.000 11.051 11.210 dbt_tas_copy 248 12.5 4.121 4.141 7.822 7.923 mp_sync 2901 12.8 5.597 6.056 5.597 6.056 hfx_ri_pre_scf_Pmat_int 1 13.0 0.000 0.000 5.249 5.249 dbt_tas_replicate 168 15.1 2.191 2.216 4.836 4.840 hfx_ri_pre_scf_Pmat_copy_2 9 13.0 1.701 1.719 4.485 4.502 hfx_ri_pre_scf_calc_tensors 1 14.0 0.003 0.003 4.492 4.493 hfx_ri_pre_scf_Pmat_RIx3C 9 13.0 0.000 0.000 3.807 3.847 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-HFX_H2O-32", label="RI-HFX_H2O-32", y=192.303, 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=67.387, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_multiply", label="dbm_multiply", y=47.719, 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=21.858, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="mp_waitall_2", label="mp_waitall_2", y=21.193, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbt_reshape", label="dbt_reshape", y=17.43, yerr=0.0 PlotPoint: plot="RI-HFX_H2O-32_timings_6cpu_1gpu", name="dbm_reserve_blocks", label="dbm_reserve_blocks", y=16.716, 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 0.009 0.010 103.944 103.945 qs_energies 1 2.0 0.000 0.000 103.758 103.759 mp2_main 1 3.0 0.000 0.000 96.424 96.425 mp2_gpw_main 1 4.0 0.001 0.001 96.037 96.037 mp2_ri_gpw_compute_in 1 5.0 0.564 0.577 51.987 52.035 mp2_ri_gpw_compute_en 1 5.0 0.092 0.092 43.977 44.025 mp2_ri_gpw_compute_in_loop 1 6.0 0.014 0.014 43.879 43.914 mp2_ri_gpw_compute_en_RI_loop 1 6.0 12.934 13.017 41.227 41.229 dbcsr_multiply_generic 2666 8.0 0.158 0.160 22.728 22.880 ao_to_mo_and_store_B_mult_1 1328 7.0 0.014 0.014 21.387 21.540 mp2_eri_3c_integrate_gpw 1328 7.0 0.018 0.018 16.779 16.906 mp2_ri_gpw_compute_en_expansio 1040 7.0 0.730 0.734 16.253 16.383 local_gemm 1040 8.0 15.523 15.649 15.523 15.649 make_m2s 5332 9.0 0.050 0.050 12.465 12.505 make_images 5332 10.0 2.325 2.333 12.287 12.326 multiply_cannon 2666 9.0 0.394 0.396 9.600 9.712 integrate_v_rspace 1338 8.0 1.030 1.034 8.876 8.879 multiply_cannon_loop 2666 10.0 0.189 0.195 8.443 8.501 hybrid_alltoall_any 6683 11.6 8.113 8.157 8.387 8.429 make_images_data 5332 11.0 0.065 0.068 8.287 8.325 get_2c_integrals 1 6.0 0.004 0.005 7.523 7.544 fft_wrap_pw1pw2 26668 10.4 0.140 0.142 7.395 7.464 compute_2c_integrals 1 7.0 0.006 0.008 6.947 6.948 collocate_function 1328 8.0 4.846 4.900 6.745 6.853 compute_2c_integrals_loop_lm 1 8.0 0.013 0.022 6.662 6.773 mp2_eri_2c_integrate_gpw 1 9.0 2.016 2.077 6.649 6.751 grid_integrate_task_list 1338 9.0 6.542 6.548 6.542 6.548 scf_env_do_scf 1 3.0 0.000 0.000 6.475 6.476 scf_env_do_scf_inner_loop 10 4.0 0.001 0.001 6.475 6.476 mp2_ri_gpw_compute_en_comm 221 7.0 1.037 1.048 5.872 6.126 ao_to_mo_and_store_B_E_Ex_1 1328 7.0 3.570 3.624 5.475 5.524 mp2_ri_gpw_compute_en_ener 1040 7.0 4.984 5.012 4.984 5.012 multiply_cannon_multrec 2676 11.0 2.138 2.311 4.803 4.920 qs_scf_new_mos 10 5.0 0.000 0.000 4.830 4.831 fft_wrap_pw1pw2_20 10647 11.4 0.021 0.022 4.193 4.246 mp_sendrecv_dm3 442 8.0 3.747 3.998 3.747 3.998 pw_gpu_r3dc1d_3d 13282 12.2 3.580 3.628 3.580 3.628 eigensolver 11 5.8 0.001 0.002 3.089 3.091 potential_pw2rs 2666 10.0 0.098 0.100 2.620 2.662 pw_gpu_c1dr3d_3d 13280 12.7 2.586 2.602 2.586 2.602 dbcsr_mm_accdrv_process 5392 12.0 0.239 0.248 2.428 2.482 cp_fm_diag_elpa 11 6.8 0.000 0.000 2.453 2.453 cp_fm_diag_elpa_base 11 7.8 2.367 2.384 2.452 2.452 copy_dbcsr_to_fm 1351 8.0 0.032 0.032 2.345 2.346 replicate_iaK_2intgroup 1 6.0 2.159 2.187 2.301 2.329 fill_local_i_aL 884 7.5 2.273 2.291 2.273 2.291 fft_wrap_pw1pw2_10 15957 11.5 0.019 0.019 2.254 2.265 collocate_single_gaussian 1328 10.0 0.092 0.095 2.207 2.221 mp2_eri_2c_integrate_gpw_pot_l 1328 10.0 0.004 0.004 2.100 2.157 jit_kernel_multiply 8 13.0 2.076 2.124 2.076 2.124 ------------------------------------------------------------------------------- PlotPoint: plot="total_timings_6cpu_1gpu", name="RI-MP2_ammonia", label="RI-MP2_ammonia", y=103.944, 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=55.848000000000006, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="local_gemm", label="local_gemm", y=15.523, 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=12.934, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="hybrid_alltoall_any", label="hybrid_alltoall_any", y=8.113, yerr=0.0 PlotPoint: plot="RI-MP2_ammonia_timings_6cpu_1gpu", name="grid_integrate_task_list", label="grid_integrate_task_list", y=6.542, 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=4.984, yerr=0.0 Running diag_cu144_broy.inp with 3 threads and 2 ranks... failed. RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -22 22 Points: 45 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -3 2 Points: 6 RS_GRID| Real space fully replicated RS_GRID| Group size 1 ERROR: "cudaErrorMemoryAllocation" at /opt/cp2k/src/grid/gpu/../../offload/offload_runtime.h:388 Program received signal SIGABRT: Process abort signal. Backtrace for this error: ERROR: "cudaErrorMemoryAllocation" at /opt/cp2k/src/grid/gpu/../../offload/offload_runtime.h:388 Program received signal SIGABRT: Process abort signal. Backtrace for this error: #0 0x7cbd4c203e59 in ??? #1 0x7cbd4c202e75 in ??? #2 0x7cbd4ad9c32f in ??? #0 0x703c2cd73e59 in ??? #1 0x703c2cd72e75 in ??? #2 0x703c2b90c32f in ??? #3 0x7cbd4adf5b2c in ??? #4 0x7cbd4ad9c27d in ??? #5 0x7cbd4ad7f8fe in ??? #3 0x703c2b965b2c in ??? #4 0x703c2b90c27d in ??? #5 0x703c2b8ef8fe in ??? #6 0x7cbd4ffe9de3 in ??? #6 0x703c30b59de3 in ??? #7 0x7cbd4ff8c363 in grid_create_task_list at /opt/cp2k/src/grid/grid_task_list.c:103 #7 0x703c30afc363 in grid_create_task_list at /opt/cp2k/src/grid/grid_task_list.c:103 #8 0x7cbd4d4340d3 in __grid_api_MOD_grid_create_task_list at /opt/cp2k/src/grid/grid_api.F:919 #8 0x703c2dfa40d3 in __grid_api_MOD_grid_create_task_list at /opt/cp2k/src/grid/grid_api.F:919 #9 0x7cbd4ec2b189 in create_grid_task_list at /opt/cp2k/src/task_list_methods.F:613 #10 0x7cbd4ec2b189 in __task_list_methods_MOD_generate_qs_task_list at /opt/cp2k/src/task_list_methods.F:342 #9 0x703c2f79b189 in create_grid_task_list at /opt/cp2k/src/task_list_methods.F:613 #10 0x703c2f79b189 in __task_list_methods_MOD_generate_qs_task_list at /opt/cp2k/src/task_list_methods.F:342 #11 0x7cbd4e78746d in qs_create_task_list at /opt/cp2k/src/qs_update_s_mstruct.F:208 #12 0x7cbd4e78746d in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct at /opt/cp2k/src/qs_update_s_mstruct.F:150 #11 0x703c2f2f746d in qs_create_task_list at /opt/cp2k/src/qs_update_s_mstruct.F:208 #12 0x703c2f2f746d in __qs_update_s_mstruct_MOD_qs_env_update_s_mstruct at /opt/cp2k/src/qs_update_s_mstruct.F:150 #13 0x7cbd4e147fd9 in qs_energies_init_hamiltonians at /opt/cp2k/src/qs_energy_init.F:318 #14 0x7cbd4e1488c0 in __qs_energy_init_MOD_qs_energies_init at /opt/cp2k/src/qs_energy_init.F:112 #13 0x703c2ecb7fd9 in qs_energies_init_hamiltonians at /opt/cp2k/src/qs_energy_init.F:318 #14 0x703c2ecb88c0 in __qs_energy_init_MOD_qs_energies_init at /opt/cp2k/src/qs_energy_init.F:112 #15 0x7cbd4e1473df in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:98 #15 0x703c2ecb73df in __qs_energy_MOD_qs_energies at /opt/cp2k/src/qs_energy.F:98 #16 0x7cbd4d39e434 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:284 #16 0x703c2df0e434 in __force_env_methods_MOD_force_env_calc_energy_force at /opt/cp2k/src/force_env_methods.F:284 #17 0x7cbd4fbc25ca in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:332 #18 0x7cbd4fbc5301 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:938 #19 0x610ed088a35b in cp2k at /opt/cp2k/src/start/cp2k.F:379 #20 0x610ed088888e in main at /opt/cp2k/src/start/cp2k.F:44 #17 0x703c307325ca in cp2k_run at /opt/cp2k/src/start/cp2k_runs.F:332 #18 0x703c30735301 in __cp2k_runs_MOD_run_input at /opt/cp2k/src/start/cp2k_runs.F:938 #19 0x581b15ee535b in cp2k at /opt/cp2k/src/start/cp2k.F:379 #20 0x581b15ee388e in main at /opt/cp2k/src/start/cp2k.F:44 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = PID 1954 RUNNING AT 9eba93bc9050 = EXIT CODE: 134 = CLEANING UP REMAINING PROCESSES = YOU CAN IGNORE THE BELOW CLEANUP MESSAGES =================================================================================== YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6) This typically refers to a problem with your application. Please see the FAQ page for debugging suggestions Summary: Running diag_cu144_broy.inp failed. Status: FAILED ---> Removed intermediate container 9eba93bc9050 ---> bf78de31dd58 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in adf834011052 ---> Removed intermediate container adf834011052 ---> 73a25bea785f Step 46/46 : ENTRYPOINT [] ---> Running in d0f6283871b2 ---> Removed intermediate container d0f6283871b2 ---> 70c24dfff91a [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 70c24dfff91a 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: 2026-05-30 06:58:27+00:00