LSF script for running Gromacs in Grace

job_gromacs.sh

#!/bin/bash
#BSUB -o .                       ## requests outfile be generated
#BSUB -a openmpi
#BSUB -q shared                  ## specify queue to run on, shared = default
#BSUB -J FAM           ## job-name
#BSUB -W 24:00                   ## walltime <HH:MM>= 24 hrs
#BSUB -n 4  
#BSUB -R "rusage[mem=50000]"     ## memory limit= MB count only (1024MB = 1GB)
module load Apps/Gromacs 
grompp -f em.mdp -c 267_fam_box.gro -p 267_fam_box.top -o em.tpr
mpirun.lsf mdrun_mpi -deffnm em 
grompp -f nvt.mdp -c em.gro -p 267_fam_box.top -o nvt.tpr 
mpirun.lsf mdrun_mpi -deffnm nvt 
grompp -f npt.mdp -c nvt.gro -p 267_fam_box.top -o npt.tpr 
mpirun.lsf mdrun_mpi -deffnm npt 
grompp -f md_prod.mdp -c npt.gro -p 267_fam_box.top -o md_prod.tpr
mpirun.lsf mdrun_mpi -deffnm md_prod