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gavinliu7390

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255Â¥: Originally posted by Ñô¹âµÄÓ°×Ó at 2013-10-31 15:41:11
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csuliutao

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gavinliu7390

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257Â¥: Originally posted by csuliutao at 2013-11-09 08:50:33
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#!/bin/sh
#PBS -N Si
#PBS -q csupublic
#PBS -l nodes=1:ppn=4
# Change into the working directory
cd $PBS_O_WORKDIR
# Calculate the number of processors
NP=`wc -l < $PBS_NODEFILE`
date > output
echo $PBS_O_WORKDIR >>output
echo ${NP} >>output
cat ${PBS_NODEFILE} >>output
vasp_exe=/public/software/qchem/vasp/vasp4.6.35-ompi-amd64
MPIUSE="mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,openib,sm -bind-to-core ${vasp_exe}"


for i in 3.5 3.6 3.7 3.8 3.9 4.0 4.1 4.2 4.3;do
cat>POSCAR<<!
fcc:
    $i
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
  1
cartesian
0 0 0


echo "a=$i";$bin
E='tail -1 OSZICAR';echo $i $E>>SUMMARY.fcc
done
cat SUMMARY.fcc
259Â¥2013-12-19 14:17:00
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