StartDate: 2026-09-04 07:13:18+00:00 CpuId: 12x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla V100-SXM2-16GB CommitSHA: 375a5ce9d028a60d4c3291b2b3eb10053932e6a3 CommitTime: 2026-09-03 20:47:43 +0800 CommitAuthor: s8ga CommitSubject: QS: Shared assembly of complex k-point operators (#5950) #################### Building Image cp2k-perf-cuda-volta #################### Dockerfile: /tools/docker/Dockerfile.test_performance_cuda_V100 Build-Path: / Build-Args: GIT_COMMIT_SHA=375a5ce9d028a60d4c3291b2b3eb10053932e6a3 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 427.6MB Step 1/47 : 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 7f7602a82106: Waiting 9c3d619183d2: Waiting 5a2aba542b08: Waiting 2cd52cbb1ebe: Waiting 15a17189b2df: Waiting 6e8af4fd0a07: Waiting 6cb9b761b877: Waiting 644e9b203583: Verifying Checksum 644e9b203583: Download complete 2cd52cbb1ebe: Verifying Checksum 2cd52cbb1ebe: Download complete 32f112e3802c: Download complete 6e8af4fd0a07: Verifying Checksum 6e8af4fd0a07: Download complete 02cb0e091e33: Verifying Checksum 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: Download complete 5a2aba542b08: Verifying Checksum 5a2aba542b08: Download complete 15a17189b2df: Pull complete 02cb0e091e33: Pull complete 9c3d619183d2: Pull complete 7f7602a82106: Pull complete 5a2aba542b08: Pull complete 6cb9b761b877: Pull complete Digest: sha256:020bc241a628776338f4d4053fed4c38f6f7f3d7eb5919fecb8de313bb8ba47c Status: Downloaded newer image for nvidia/cuda:12.9.1-devel-ubuntu24.04 ---> eecafe98c3e1 Step 2/47 : ENV CUDA_PATH /usr/local/cuda ---> Using cache ---> 780681fb1fee Step 3/47 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Using cache ---> ba98a15dc225 Step 4/47 : ENV CUDA_CACHE_DISABLE 1 ---> Using cache ---> 3932740340f7 Step 5/47 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran && rm -rf /var/lib/apt/lists/* ---> Using cache ---> a06eb14abc29 Step 6/47 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 082681bac850 Step 7/47 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> ae920e0abda3 Step 8/47 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 94839a704e2d Step 9/47 : RUN mkdir scripts ---> Using cache ---> 433a8b0a0499 Step 10/47 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> da60dbc45fc4 Step 11/47 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 4dc50bf6f76b Step 12/47 : RUN ./install_cp2k_toolchain.sh --with-mpich=install --mpi-mode=mpich --enable-cuda=yes --with-libgint=install --with-sirius=install --gpu-ver=V100 --dry-run ---> Using cache ---> de6c981a5fd1 Step 13/47 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> df9c2c4af0ca Step 14/47 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 3371c7fe7d41 Step 15/47 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 59fcc7aafee0 Step 16/47 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> effaa42b4d1d Step 17/47 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 365e66cb8544 Step 18/47 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5ea895b14f2f Step 19/47 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 6ce021772485 Step 20/47 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c13db79db15d Step 21/47 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ced268f75ee4 Step 22/47 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> e957eaf5431c Step 23/47 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 322438d9614d Step 24/47 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 12ed7b82732c Step 25/47 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 7955f48b7aa8 Step 26/47 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 9c975d90e30b Step 27/47 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c3f8079ac9c8 Step 28/47 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> ee47d4414340 Step 29/47 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d26ff3f3036b Step 30/47 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1c503fc27b8e Step 31/47 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> d271e40a77f2 Step 32/47 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 230ccfd561c1 Step 33/47 : WORKDIR /opt/cp2k ---> Using cache ---> 75f5e5d1c0ac Step 34/47 : COPY ./src ./src ---> bac297dd6e8b Step 35/47 : COPY ./data ./data ---> 0934e14dd701 Step 36/47 : COPY ./tools/build_utils ./tools/build_utils ---> 2904a174eec9 Step 37/47 : COPY ./cmake ./cmake ---> 7c581dd10740 Step 38/47 : COPY ./CMakeLists.txt . ---> 7dc48466b489 Step 39/47 : COPY ./CMakePresets.json . ---> 53c92791f6ff Step 40/47 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> b7438dfe7348 Step 41/47 : RUN ./build_cp2k.sh toolchain_cuda_V100 psmp ---> Running in 78dfd81d423c ==================== 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 -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library _mkl_scalapack_library _mkl_blacs_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication -- CP2K_WITH_GPU is deprecated in favor of CMAKE_HIP_ARCHITECTURES or CMAKE_CUDA_ARCHITECTURES ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- The CUDA compiler identification is NVIDIA 12.9.86 with host compiler GNU 13.3.0 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- GPU architecture number: 70 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found OPENBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibGint: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Found GSL: /opt/cp2k-toolchain/install/gsl-2.8/include (found version "2.8") -- Checking for one of the modules 'libxc>=3.0.0' -- Found LibXC: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.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 "2.2.0") found components: C -- Found FFTW: /opt/cp2k-toolchain/install/fftw-3.3.11/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_CUDA: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for one of the modules 's-dftd3' -- Checking for one of the modules 'mctc-lib' -- Found DFTD3: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libs-dftd3.a -- Checking for one of the modules 'dftd4' -- Checking for one of the modules 'multicharge' -- Found DFTD4: /opt/cp2k-toolchain/install/tblite-0.7.0/lib/libdftd4.a -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- Checking for one of the modules 'scalapack' -- Checking for one of the modules 'elpa;elpa_openmp;elpa-openmp-2019.05.001;elpa_openmp-2019.11.001;elpa_openmp-2020.05.001;elpa-2019.05.001;elpa-2019.11.001;elpa-2020.05.001' -- Found Elpa: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so -- Checking for module 'libvdwxc>=0.5.0' -- Found libvdwxc, version 0.5.0 -- Checking for module 'fftw3' -- Found fftw3, version 3.3.11 -- Found LibVDWXC: vdwxc;fftw3 (Required is at least version "0.5.0") -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - MPI - Include directories: /opt/cp2k-toolchain/install/mpich-5.0.1/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 - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/include;$ - HDF5 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - SpLA - Include directories: /opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include;/opt/cp2k-toolchain/install/SpLA-1.6.1-cuda/include/spla - Libraries: $;$;$;$;MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-13.3.0 - Libraries: - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k-toolchain/install/COSMA-2.8.4-cuda/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k-toolchain/install/libGint-v1/include - libraries: /opt/cp2k-toolchain/install/libGint-v1/lib/libcp2kGint.a - ELPA - Include directories: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k-toolchain/install/elpa-2026.02.002/nvidia/lib/libelpa_openmp.so;cudart;cublasLt;cublas;/opt/cp2k-toolchain/install/scalapack-2.2.3/lib/libscalapack.a;:libopenblas.a -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - DeePMD - PEXSI - ACE (libpace) - LibSMEAGOL - MiMiC - DLA-Future - PLUMED - LibFCI - GauXC - 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 (13.9s) -- Generating done (0.7s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 78dfd81d423c ---> a9ee013daff7 Step 42/47 : COPY ./benchmarks ./benchmarks ---> 63a402d56424 Step 43/47 : COPY ./tools/regtesting ./tools/regtesting ---> 2f992ae5a78c Step 44/47 : COPY ./tools/docker/scripts/test_performance.sh ./tools/docker/scripts/plot_performance.py ./ ---> 72d9926ff0cf Step 45/47 : RUN ./test_performance.sh "toolchain_cuda_V100" 2>&1 | tee report.log ---> Running in 2b11729aa535 ============== CP2K Binary Flags ============= cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma libxs libxsmm dbcsr_acc spglib openblas libdftd4 s_dftd3 mctc-lib tblite sirius offload_cuda spla_gemm_offloading libvdwxc hdf5 libGint ========== Checking Benchmark Inputs ========= Error in ./benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_diag/nm321_pbed3_bench.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_stmv/stmv_xtb.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_low_scaling_GW/GW.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_DM_LS/amorph.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_DM_LS/TiO2.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_DM_LS/H2O-dft-ls.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp: Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Error in ./benchmarks/QS_single_node/bench_dftb.inp: *** WARNING in input/input_parsing.F:277 :: The specified keyword *** *** 'DO_EWALD' is deprecated and may be removed in a future version: Use *** *** SUBSYS/CELL/PERIODIC to select periodicity. DO_EWALD is retained only *** *** as a debug override for the DFTB Ewald path. *** Possible matches for unknown keyword EXTENDED_FFT_LENGTHS keyword PREFERRED_FFT_LIBRARY in section %__ROOT__%GLOBAL score: 98 enum EHRENFEST_DYN in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 97 keyword PRINT_LEVEL in section %__ROOT__%GLOBAL score: 95 keyword OUTPUT_FILE_NAME in section %__ROOT__%GLOBAL score: 95 enum ENERGY_FORCE in section %__ROOT__%GLOBAL for keyword RUN_TYPE score: 95 ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ found an unknown keyword EXTENDED_FFT_LENGTHS in section GLOBAL * * | * * O/| * * /| | * * / \ input/input_parsing.F:257 * ******************************************************************************* ===== Routine Calling Stack ===== 3 section_vals_parse 2 section_vals_parse 1 read_input Found 85 input files and 10 errors. Summary: Some benchmark inputs could not be parsed. Status: FAILED ---> Removed intermediate container 2b11729aa535 ---> 8ee619cd2386 Step 46/47 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 123c696f1818 ---> Removed intermediate container 123c696f1818 ---> 0cd5d1acff29 Step 47/47 : ENTRYPOINT [] ---> Running in 8a1be22974cd ---> Removed intermediate container 8a1be22974cd ---> 373093245362 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 373093245362 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 #################### EndDate: 2026-09-04 07:35:46+00:00