该博客内容涉及PBS作业脚本的使用，用于在并行计算环境中运行VASP软件。脚本中定义了节点数量、walltime和环境变量，并记录了作业的开始和结束时间，以及运行的主机和处理器信息。问题在于脚本可能无法正确处理特定任务，作者寻求帮助以解决这个问题。
#!/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。。。
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