Difference between revisions of "Gromacs Job Scripts"

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m (Maxprok moved page Gromacs PBS to Gromacs SBATCH)
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Revision as of 18:48, 1 August 2016


Parallel (MPI)

#!/bin/bash
#SBATCH --account=ufhpc
#SBATCH --qos=ufhpc
#SBATCH --mail-user=YOUR_MAIL_ADDRESS_HERE
#SBATCH --mail-type=FAIL,BEGIN,END
#SBATCH --output=stdout
#SBATCH --ntasks=8
#SBATCH --nodes=2
#SBATCH --mem-per-cpu=200mb
#SBATCH --time=01:00:00

module load intel
module load openmpi
module load gromacs

mpiexec mdrun_mpi_d < gromacs.in > gromacs.out 2>&1