#!/bin/bash
#PBS -N test_gromacs
#PBS -l select=2:ncpus=24:mpiprocs=2
#PBS -l walltime=12:00:00
#PBS -j oe
#PBS -q kepla_k20

source /etc/profile.d/modules.sh
module add /opt/gridware/applications/gpu/modules/gromacs/4.6.5

cd $PBS_O_WORKDIR

export OMP_NUM_THREADS=12

mpirun mdrun -s adh_cubic_vsites_pme.tpr -nb gpu_cpu -gpu_id 00