#!/bin/bash
#-----------------------------------------------------------------
# Example SLURM job script to run GROMACS with MPI on MOGON.
#
# This script requests 64 cores on two nodes. The job
# will have access to all the memory in the nodes.  
#-----------------------------------------------------------------

#SBATCH -J mygromacsjob          # Job name
#SBATCH -o mygromacsjob.%j.out   # Specify stdout output file (%j expands to jobId)
#SBATCH -p parallel              # Partition/Queue name
#SBATCH -C skylake               # select 'skylake' architecture
#SBATCH -N 2                     # Total number of nodes requested (32 cores/node)
#SBATCH -t 00:30:00              # Run time (hh:mm:ss) - 0.5 hours

#SBATCH -A <account>             # Specify allocation to charge against

# Load all necessary modules if needed (these are examples)
# Loading modules in the script ensures a consistent environment.
module load bio/GROMACS # you can select a specific version, too

# Launch the executable
srun -n 32 -c 2 gmx_mpi mdrun -ntomp 2 -deffnm em