PBS for GPAW

test

#!/bin/bash

#PBS -N Al201
#PBS -l nodes=1:ppn=56
#PBS -l walltime=12:00:00
#PBS -q n56
#PBS -r n
#PBS -e err
#PBS -o out

export OMP_NUM_THREADS=1

echo Time is `date`
echo Working dir is $PBS_O_WORKDIR
cd $PBS_O_WORKDIR

NPROCS=`wc -l < ${PBS_NODEFILE}`
N_NODE=`uniq ${PBS_NODEFILE}|wc -l`

echo This job has allocated ${N_NODE} nodes with ${NPROCS} processors
echo Running on host `hostname`
echo This jobs runs on the following processors:
echo "**Start"

echo $PBS_O_WORKDIR > work.txt
echo ${PBS_NODEFILE} > nodefile.txt
echo $NPROCS > cpucore.txt
echo $N_NODE > node.txt

source ~/.bashrc  #加载.bashrc文件  加载GPAW环境变量

export STARTTIME=`date +%s.%3N` # start time
export WALLTIME=12:00:00  # wall time

mpiexec -np ${NPROCS} gpaw python gs.py
#mpiexec -np ${NPROCS} gpaw python gsc.py

echo "**Finished!"