Update Github CI workflow for MPI test. #11
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| name: 'Build and Test PuReMD MPI Version' | |
| on: | |
| push: | |
| paths-ignore: | |
| - '**.md' | |
| pull_request: | |
| paths-ignore: | |
| - '**.md' | |
| jobs: | |
| build-and-test-mpi: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: 'Install Dependencies for MPI Version' | |
| run: | | |
| sudo apt-get update | |
| sudo apt-get -y install autoconf automake libtool gcc openmpi-bin openmpi-common libopenmpi-dev | |
| - name: 'Run Autoreconf to Regenerate Configure and Makefiles' | |
| run: autoreconf -ivf | |
| - name: 'Configure MPI Version' | |
| run: ./configure --enable-serial=no --enable-mpi=yes | |
| - name: 'Build MPI Version Using 2 Jobs' | |
| run: make -j2 all | |
| - name: 'Run Tests for MPI Version Using 1 MPI Processes' | |
| run: mpirun -np 1 bin/puremd-mpi data/benchmarks/water/water_6540.pdb data/benchmarks/water/ffield.water environ/parallel_control | |
| - name: 'Display Test Artifacts' | |
| run: | | |
| head -n 11 water.6.notab.111.out | |
| tail -n 11 water.6.notab.111.out |