bug fix for reading the topology file when using large solvents #1702
Workflow file for this run
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| name: NWChem_CI | |
| on: | |
| push: | |
| paths-ignore: | |
| - .gitlab-ci.yml | |
| pull_request: | |
| release: | |
| schedule: | |
| - cron: '0 0 * * SUN' | |
| repository_dispatch: | |
| types: [backend_automation] | |
| workflow_dispatch: | |
| jobs: | |
| build: | |
| if: | | |
| github.event_name == 'schedule' || | |
| (!contains(github.event.head_commit.message, 'ci skip')) | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| matrix: | |
| blas: [build_openblas] | |
| blas_size: [8] | |
| os: [ubuntu-20.04, macos-11] | |
| experimental: [false] | |
| mpi_impl: | |
| - openmpi | |
| - mpich | |
| armci_network: | |
| - MPI-TS | |
| xcode_version: | |
| - 13.2.1 | |
| nwchem_modules: | |
| - "tinyqmpw python" | |
| - "qmandpw qmd" | |
| - "tce" | |
| fc: | |
| - gfortran | |
| exclude: | |
| - os: macos-11 | |
| mpi_impl: mpich | |
| nwchem_modules: "tinyqmpw python" | |
| - os: macos-11 | |
| mpi_impl: mpich | |
| nwchem_modules: "qmandpw qmd" | |
| include: | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "xtb qmd driver solvation" | |
| fc: gfortran-9 | |
| blas: "build_openblas" | |
| build_plumed: 1 | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "xtb driver solvation" | |
| fc: gfortran-11 | |
| cc: gcc-11 | |
| blas: "build_openblas" | |
| blas_size: 4 | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "xtb driver solvation" | |
| fc: gfortran-9 | |
| blas: "build_openblas" | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-TS | |
| nwchem_modules: "xtb driver solvation" | |
| fc: ifort | |
| blas: "build_openblas" | |
| blas_size: 4 | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-TS | |
| nwchem_modules: "xtb driver solvation" | |
| fc: ifort | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "xtb driver solvation" | |
| fc: nvfortran | |
| use_openmp: 2 | |
| use_tblite: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: ARMCI | |
| nwchem_modules: "all" | |
| fc: gfortran | |
| blas: "build_openblas" | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "all" | |
| fc: gfortran | |
| blas: "internal" | |
| blas_size: 4 | |
| - os: ubuntu-20.04 | |
| experimental: false | |
| mpi_impl: mpich | |
| armci_network: MPI-PR | |
| nwchem_modules: "tinyqmpw python" | |
| fc: gfortran-11 | |
| cc: gcc-11 | |
| - os: ubuntu-22.04 | |
| experimental: false | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "tce" | |
| fc: gfortran-11 | |
| cc: gcc-11 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "nwdft solvation driver" | |
| fc: gfortran | |
| cc: gcc | |
| use_libxc: -1 | |
| blas: "internal" | |
| blas_size: 8 | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "qmandpw qmd" | |
| fc: gfortran-11 | |
| cc: gcc-11 | |
| use_libxc: -1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "tinyqmpw python" | |
| fc: amdflang | |
| cc: amdclang | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "tce" | |
| fc: amdflang | |
| cc: amdclang | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-PR | |
| nwchem_modules: "tinyqmpw python" | |
| fc: ifort | |
| use_openmp: 2 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "tinyqmpw python" | |
| fc: nvfortran | |
| cc: gcc | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: SOCKETS | |
| nwchem_modules: "tce" | |
| fc: ifort | |
| use_openmp: 2 | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "tce" | |
| fc: flang | |
| cc: clang | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-PR | |
| nwchem_modules: "tinyqmpw python" | |
| fc: ifort | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: SOCKETS | |
| nwchem_modules: "tce" | |
| fc: ifort | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-PR | |
| nwchem_modules: "tinyqmpw python" | |
| fc: ifx | |
| use_openmp: 2 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-PT | |
| nwchem_modules: "tinyqmpw python" | |
| fc: ifort | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: SOCKETS | |
| nwchem_modules: "tce" | |
| fc: ifx | |
| use_openmp: 2 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "tinyqmpw" | |
| fc: gfortran | |
| cc: gcc | |
| use_libxc: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-TS | |
| nwchem_modules: "tinyqmpw" | |
| fc: ifort | |
| cc: icx | |
| use_libxc: 1 | |
| - os: macos-11 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "tinyqmpw" | |
| fc: gfortran-10 | |
| cc: gcc | |
| use_libxc: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-PT | |
| nwchem_modules: "nwdft solvation driver" | |
| fc: gfortran-10 | |
| cc: gcc-10 | |
| use_simint: 1 | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "nwdft solvation driver" | |
| fc: nvfortran | |
| cc: gcc | |
| use_simint: 1 | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-TS | |
| nwchem_modules: "nwdft solvation driver" | |
| fc: ifort | |
| cc: icx | |
| use_simint: 1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-PR | |
| nwchem_modules: "tinyqmpw python" | |
| fc: gfortran-10 | |
| cc: gcc-10 | |
| use_libxc: 1 | |
| - os: macos-11 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-PR | |
| nwchem_modules: "qmandpw qmd" | |
| fc: gfortran-10 | |
| cc: gcc-10 | |
| - os: macos-12 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-PR | |
| nwchem_modules: "tce" | |
| fc: gfortran-11 | |
| cc: gcc-11 | |
| xcode_version: 13.4.1 | |
| - os: macos-12 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "tinyqmpw" | |
| fc: gfortran-11 | |
| xcode_version: 13.4.1 | |
| - os: macos-11 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "tinyqmpw" | |
| fc: gfortran-9 | |
| blas: "accelerate" | |
| blas_size: 4 | |
| - os: macos-12 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-PT | |
| nwchem_modules: "nwdft solvation driver" | |
| fc: ifort | |
| xcode_version: 14.0.1 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "qmandpw qmd" | |
| fc: gfortran-10 | |
| cc: gcc-10 | |
| use_openmp: 2 | |
| blas: "build_openblas" | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-TS | |
| nwchem_modules: "qmandpw qmd" | |
| fc: ifort | |
| use_openmp: 2 | |
| - os: ubuntu-20.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "qmandpw qmd" | |
| fc: nvfortran | |
| cc: gcc | |
| use_openmp: 2 | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
| fc: nvfortran | |
| cc: gcc | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: openmpi | |
| armci_network: MPI-TS | |
| nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
| fc: gfortran | |
| cc: gcc | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: mpich | |
| armci_network: MPI-TS | |
| nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
| fc: flang | |
| cc: clang | |
| - os: ubuntu-22.04 | |
| experimental: true | |
| mpi_impl: intel | |
| armci_network: MPI-TS | |
| nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus" | |
| fc: ifx | |
| fail-fast: false | |
| env: | |
| MPI_IMPL: ${{ matrix.mpi_impl }} | |
| ARMCI_NETWORK: ${{ matrix.armci_network }} | |
| NWCHEM_MODULES: ${{ matrix.nwchem_modules }} | |
| USE_SIMINT: ${{ matrix.use_simint }} | |
| USE_LIBXC: ${{ matrix.use_libxc }} | |
| USE_TBLITE: ${{ matrix.use_tblite }} | |
| BUILD_PLUMED: ${{ matrix.build_plumed }} | |
| FC: ${{ matrix.fc }} | |
| CC: ${{ matrix.cc }} | |
| COMEX_MAX_NB_OUTSTANDING: 4 | |
| SIMINT_MAXAM: 4 | |
| SIMINT_VECTOR: avx2 | |
| BLAS_ENV: ${{ matrix.blas }} | |
| BLAS_SIZE: ${{ matrix.blas_size }} | |
| USE_OPENMP: ${{ matrix.use_openmp }} | |
| continue-on-error: ${{ matrix.experimental }} | |
| steps: | |
| - name: Checkout code | |
| uses: actions/checkout@v3 | |
| with: | |
| fetch-depth: 40 | |
| - name: Get Instruction | |
| id: get-simd | |
| run: | | |
| echo "simd=$(./travis/guess_simd.sh)" >> $GITHUB_ENV | |
| shell: bash | |
| - name: Setup cache | |
| id: setup-cache | |
| uses: actions/cache@v3 | |
| with: | |
| path: | | |
| ~/cache | |
| key: ${{ matrix.os }}-${{ matrix.mpi_impl}}-${{ matrix.fc}}-xcode${{ matrix.xcode_version}}-simint${{ matrix.use_simint}}-blas${{ matrix.blas}}-blas_size${{ matrix.blas_size}}-libxc${{matrix.use_libxc}}-tblite${{matrix.use_tblite}}-simd${{ env.simd }}-nwchemcache-v003 | |
| - name: build environment | |
| run: | | |
| pwd | |
| ls -lart | |
| ./travis/build_env.sh | |
| - name: fetch cache | |
| if: steps.setup-cache.outputs.cache-hit == 'true' | |
| run: | | |
| ./travis/cache_fetch.sh | |
| - name: compile | |
| id: compile | |
| run: | | |
| cc -v | |
| ./travis/config_nwchem.sh | |
| ./travis/compile_nwchem.sh | |
| - name: Check compilation result | |
| if: ${{ failure() }} | |
| run: | | |
| ./travis/compile_check.sh | |
| - name: store cache | |
| run: | | |
| ./travis/cache_store.sh | |
| - name: qa_test | |
| id: qa_test | |
| if: steps.compile.conclusion == 'success' | |
| run: | | |
| ./travis/run_qas.sh | |
| - name: Check if QA testing has failed | |
| # if: steps.qa_test.outcome == 'failure' || steps.qa_test.outcome == 'cancelled' | |
| if: ${{ failure() }} && steps.qa_test.outcome == 'failure' | |
| run: | | |
| ./travis/check_qas.sh | |