vasp计算脚本放在服务器的位置,vasp任务提交脚本的问题 - 第一原理 - 小木虫 - 学术 科研 互动社区...

#!/bin/bash

#

#PBS -l nodes=1:ppn=8

#PBS -l walltime=240:00:00

#PBS -N c

#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

#!/bin/bash

#

#PBS -l nodes=3:ppn=2

#PBS -l walltime=240:00:00

#PBS -N c

#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_mpi > $logfile

echo ================================================ >>result

echo  ************************************************>>result

echo End Time is `date` >>result

echo  ************************************************>>result

以上是我任务提交的脚本，麻烦各位亲们高手们耐心看看哦~~~~

之前我发过谁算过224个原子的帖子，我以为是自己输入文件的问题，经过各种麻烦各种帮助，我发现貌似是提交任务的脚本有问题，它可能不能针对我的任务

请 各位路过的亲们指导下我这只菜鸟。。。感激。。。