#!/bin/bash --login

#PBS -N md_200ps32
#PBS -l walltime=48:00:00
#PBS -l select=32
#PBS -j oe
#PBS -A e280-Croft

module load amber

cd /work/e280/e280/enxds6/SF4

export MPICH_FAST_MEMCPY=1
export MPI_COL_OPT_ON=1

aprun -n 768 pmemd -O -i S4F4_md_200ps.in -o S4F4_md200ps32.out -p SF4.prmtop -c S4F4_heat.rst -r S4F4_md200ps32.rst -x S4F4_md200ps32.mdcrd
echo "DONE"