1) Matlab

#!/bin/bash
#PBS -l nodes=1:ppn=1
#PBS -N mat
#PBS -j oe
#PBS -q fast
/home1/opt/MATLAB/R2011b/bin/matlab < test.m >& log

其中test.m是你编写的Matlab程序。如果test.m还要调用你写的其它M文件，则还需要在test.m第一行写：

path(path,'/home1/someone/test')

其中/home1/someone/test　应为你放其它M文件的路径。上述命令可以重复使用，以添加多个路径。

2) VASP

#PBS -S /bin/bash
#PBS -o script.out
#PBS -N graphene_k5
#PBS -j oe
#PBS -q slow
#PBS -l nodes=1:ppn=12
#PBS -l walltime=960:00:00

cd $PBS_O_WORKDIR
TMPFILE=`whoami`_mpich_gm.tmp
TMPFILE1=`whoami`_mpich_nodes.tmp
cat $PBS_NODEFILE > /tmp/$TMPFILE
sed '$!N; /^(.*)n1$/!P; D' $PBS_NODEFILE > /tmp/$TMPFILE1

GM_NODEFILE=/tmp/$TMPFILE
GM_NODEFILES=/tmp/$TMPFILE1
echo Working directory is $PBS_O_WORKDIR
echo Runing on host `hostname`
echo Starting Time is `date`
echo Directory is `pwd`
echo This job runs on the following processors:
echo `cat $GM_NODEFILES`
NPROCS=`wc -l < $GM_NODEFILE`
NMACHINES=`wc -l < $GM_NODEFILES`
echo This job has allocated $NPROCS cpus

## User Parallel Program ###########
#mpdboot -n $NMACHINES -f $GM_NODEFILES --rsh=rsh
#mpiexec -machinefile $GM_NODEFILE -np $NPROCS pvasp5 > out.$PBS_JOBID.log 2>&1
mpirun -np $NPROCS /public/tpgcc/bin/pvasp5 > out.$PBS_JOBID.log 2>&1
#mpdallexit

rm -f /tmp/$TMPFILE
rm -f /tmp/$TMPFILE1
echo Ending Time is `date`
　

3) Material Studio

在Windows下建模之后"Save Files"，将生成的文件上传。然后用这个脚本

#!/bin/bash
#PBS -l nodes=1:ppn=12
#PBS -N testms
#PBS -j oe
#PBS -q slow
NP=`wc -l <$PBS_NODEFILE`
export PATH=/public/software/hpmpi/bin:$PATH
cd $PBS_O_WORKDIR;
/public/home/wangwl/Accelrys/MaterialsStudio50/etc/DMol3/bin/RunDMol3.sh -np $NP test
其中test是你的Project的名字。

4) octopus

#!/bin/bash
#PBS -l nodes=1:ppn=2
#PBS -N gs
#PBS -j oe
#PBS -q slow
NP=`wc -l <$PBS_NODEFILE`
cd $PBS_O_WORKDIR;
PATH=/usr/lib64/qt-3.3/bin:/opt/gridview//pbs//dispatcher-sched//bin:/opt/gridview//pbs//dispatcher-sched//sbin:/opt/gridview//pbs//dispatcher//bin:/opt/gridview//pbs//dispatcher//sbin:/usr/local/bin:/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/sbin:/public/tpgcc/bin:/public/software/etsf/bin:/public/tpgcc/matlab2008/bin:/public/software/Mathematica/8.0/Executables:/public/software/etsf/bin:/public/home/wangwl/bin
LD_LIBRARY_PATH=/public/tpgcc/intel/cce/10.1.008/lib:/public/tpgcc/intel/fce/10.0.023/lib:/public/tpgcc/lib:/opt/gridview//pbs//dispatcher//lib::/public/software/usr/local/lib:/usr/local/lib64:/usr/local/lib:/public/software/etsf/lib:/public/tpgcc/intel/mkl/lib/em64t:/public/software/mpi/openmpi-1.3.2-oldFC/lib
source /public/tpgcc/intel/fce/10.0.023/bin/ifortvars.sh
source /public/tpgcc/intel/cce/10.1.008/bin/iccvars.sh
export PATH=/public/software/mpi/openmpi-1.3.2-oldFC/bin:$PATH

/public/software/mpi/openmpi-1.3.2-oldFC/bin/mpirun -np $NP /public/software/etsf/bin/octopus_mpi >& log

　

5) Mathematica

#!/bin/bash
#PBS -l nodes=1:ppn=1
#PBS -N mat
#PBS -j oe
#PBS -q fast
/home1/opt/bin/math < test.txt >& log

其中test.txt是你编写的*.nb文件中的内容复制到文本文件中得到。