Script-vasp-tekla

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Revision as of 15:42, 4 June 2007 by Nuria (talk | contribs) (New page: #!/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 ...)
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  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

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