#!/bin/bash

# #PBS script to run executable

#PBS -l nodes=1:ppn=16
#PBS -o rs2_1DvA2_rms.log
#PBS -e rs2_1DvA2_rms.err
#PBS -S /bin/bash
#PBS -q toxic
#PBS -N rs2_1DvA2_rms
PBS_0_WORKDIR=/raid/jmi/research/SRD/U5Gdb/new/Trunc_ABMD_K+/multi_RMS/rs2_1DvA2/
# This job's working directory
cd $PBS_O_WORKDIR

module load mvapich2
module load amber

#Define number of processors
NPROCS=`wc -l < $PBS_NODEFILE`

mpirun -n $NPROCS  -machinefile $PBS_NODEFILE \
 sander.MPI -ng 2 -groupfile src/rs2_1DvA2.groupfile < /dev/null