Script-vasp-tekla: Difference between revisions

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-Script VASP-TEKLA-[[current version]]
-#!/bin/bash
-#$ -N NAME
-#
-# pe request
-#$ -pe c1 16
-cd /home/nlopez/WD
-#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

Revision as of 13:45, 12 May 2010