#!/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