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run_qe Provide EXE_NAME Usage: run_qe EXE_NAME TPP OPENMP INPUT_FILE |
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The available options are: EXE_NAME=Name Of Schrödinger EXE (maestro, desmond, etc) TPP=# value (1, 2, 3, etc) OPENMP=MPI command (mpirun, mpiexec, etc) INPUT_FILE=Input File looking to be run |
Example to run a maestro job with mpi:
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module load openmpi/4.1.4 quantumespresso/7.1
run_qe maestro 2 mpirun code.in |