24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

语逸

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 48.7
帖子: 33
在线: 22.2小时
虫号: 1255911
注册: 2011-04-05
专业: 凝聚态物性 II ：电子结构

[求助] 关于VASP共线与非共线计算任务提交的脚本问题

#!/bin/bash
#
#PBS -l nodes=1:ppn=8
#PBS -l walltime=240:00:00
#PBS -N h0.5-1
#PBS -j oe
#PBS -V
# setup runfile
# setup workpath and go to work dir
export MPICHROOT=/opt/intel/impi/4.0.0.027/bin
export VASPROOT=/export/apps
export PATH=$PATH:$VASPROOT:$MPICHROOT:.
logfile=log
cd $PBS_O_WORKDIR
# Define number of processors
NPROCS=`wc -l < $PBS_NODEFILE`
# output PBS info to result
rm -f ./result
echo ================= PBS info ==================== >>result
echo Working directory is $PBS_O_WORKDIR >>result
echo Running on host `hostname` >>result
echo Directory is `pwd` >>result
echo This jobs runs on the following processors: >>result
echo `cat $PBS_NODEFILE` >>result
echo This job has allocated $NPROCS nodes >>result
echo  ********************************************** * >>result
echo  Start Time is `date` >>result
echo  ************************************************>>result
$MPICHROOT/mpirun -r ssh -v -machinefile $PBS_NODEFILE -np $NPROCS $VASPROOT/vasp_nocoliear  > $logfile
echo ================================================ >>result
echo  ************************************************>>result
echo End Time is `date` >>result
echo  ************************************************>>result

用非共线算时需要设置$VASPROOT/vasp_nocoliear  > $logfile
共线算时是$VASPROOT/vasp_mpi> $logfile
我算了共线的但是脚本都用了非共线的设置。。。这样可以吗？请大家帮帮忙

回复此楼