qsub -N Relax -l nodes=1:ppn=8 pbs
#!/bin/sh
VASP="/home/user15/soft/mpi/bin/mpirun -machinefile $PBS_NODEFILE -np 8 avasp < /dev/null "
i=36
times=1000
while((i<=times))
do
cp RStru_$i POSCAR
rm WAVECAR CHG*
./produKPTS.x
$VASP
cp CONTCAR POSCAR
rm WAVECAR CHG*
./produKPTS.x
$VASP
cp CONTCAR POSCAR
rm WAVECAR CHG*
./produKPTS.x
$VASP
cp CONTCAR pos.$i
cp OUTCAR out.$i
let i=i+1
done
cd /temp/user15/RST1000
./relax.sh >& log
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