#!/bin/bash --login
#PBS -N testjob
#PBS -q debug
#PBS -l select=1:ncpus=24:mpiprocs=24
#PBS -l walltime=24:00:00
#PBS -J 1-5
#PBS -r y

export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR
export OMP_NUM_THREADS=1

module load amber

basedir=$PBS_O_WORKDIR 
cd $basedir/rep${PBS_ARRAY_INDEX}/

mpirun pmemd.MPI -O -i e.in -c e.min -p e.top -o e.out
