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wqg1806

木虫 (著名写手)

科研农民工

应助: 14 (小学生)
金币: 1998.3
散金: 3307
红花: 11
沙发: 1
帖子: 2275
在线: 643.6小时
虫号: 588353
注册: 2008-08-22
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 求助弹性常数并行计算脚本

本人属于菜鸟，用这样的脚本，能算，总感觉不对，没有看到输出SUMMARY.求高人指点！
#PBS -o script.out
#PBS -j oe
#PBS -N akak
#PBS -q batch
#PBS -l nodes=1:ppn=6
#PBS -l walltime=2400:00:00
ulimit -s unlimited
TMPFILE=`whoami`_mpich_gm.tmp
GM_NODEFILE=/tmp/$TMPFILE
cat $PBS_NODEFILE > /tmp/$TMPFILE
echo Working directory is $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
echo Runing on host `hostname`
echo Starting Time is `date`
echo Directory is `pwd`
echo This jobs runs on the following processors:
echo `cat $GM_NODEFILE`
NPROCS=`wc -l < $GM_NODEFILE`
echo This job has allocated $NPROCS nodes
## User Parallel Program ###########

mpirun -v -machinefile $GM_NODEFILE -np $NPROCS /share/apps/vasp/vasp &> output

##User Parallel Program ###########
rm -f /tmp/$TMPFILE
echo Ending Time
echo Ending Time is `date`
#!/bin/sh
for i in -0.018 -0.015 -0.012 -0.09 -0.06 -0.03 0.00 \
0.03 0.06 0.09 0.012 0.015 0.018
do
echo $i | defvector.x
cp fort.3 POSCAR
####
cat > INCAR < SYSTEM = Nb
ENCUT = 400
ISTART = 0
ICHARG = 2
ISMEAR = 1; SIGMA = 0.2
NSW = 160; IBRION = 2
EDIFF = 1E-5
EDIFFG = -1E-2
ISIF = 2
POTIM = 0.2
PREC = Accurate
LWAVE = .FALSE.
LCHARG =.FALSE.
!
echo "delta = $i "; vasp
cp CONTCAR pos.$i
cp CONTCAR POSCAR
cat > INCAR < SYSTEM = Nb
ENCUT = 400
ISTART = 0
ICHARG = 2
ISMEAR = -5
EDIFF = 1E-5
PREC = Accurate
LWAVE = .FALSE.
LCHARG =.FALSE.
!
echo "delta = $i "; vasp
E=‘grep "TOTEN" out.$i | tail -1 | awk ’{printf "%12.6f \n", $5 }’‘
echo $i $E >>SUMMARY
done

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