Script-vasp-tekla

Script VASP-TEKLA-current version

1. !/bin/bash

1. $ -N NAME
3. pe request
4. $ -pe c1 16

cd /home/nlopez/WD

1. WD=working directory

cp CONTCAR_name POSCAR

awk '{for (i=1; i<=$2; i++){print $1}}' $PE_HOSTFILE > machinefile

/usr/bin/mpirun -np 16 -machinefile machinefile /usr/local/bin/vasp

mv OSZICAR OSZICAR_name mv OUTCAR OUTCAR_name mv CONTCAR CONTCAR_name mv CHG CHG_name mv CHGCAR CHGCAR_name