• 作业脚本示例 1 node

#PBS -N tutorial_scf
#PBS -l nodes=1:ppn=4
#PBS -q batch
#PBS -l walltime=1000:00:00
 
ulimit -s unlimited
 
NPROCS=`wc -l < $PBS_NODEFILE`
 
cd $PBS_O_WORKDIR
 
mpirun -np ${NPROCS} PWmat | tee output

• 作业脚本示例 2 node

#!/bin/bash
#PBS -N pwmat_test
#PBS -l nodes=node1:ppn=4+node2:ppn=4
#PBS -l walltime=2:00:00
#PBS -q batch
#PBS -o PWmat.out
#PBS -e PWmat.err
 
ulimit -s unlimited
source /where/your/install/pwmat/pwmat.env #this line may vary according to where the PWmat installed
 
cd $PBS_O_WORKDIR
NP=`cat $PBS_NODEFILE | wc -l`
cat $PBS_NODEFILE < ./hosts
 
mpirun -np $NP --machinefile $PBS_NODEFILE PWmat | tee output