Script-vasp-tekla: Difference between revisions

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Script VASP-TEKLA-[[current version]]
The current version in [[Tekla]] is [[VASP-Current | current version]]


#!/bin/bash
#!/bin/bash
 
#$ -N NAME
#$ -N NAME
#
#
# pe request
# pe request
#$ -pe q0 NUMBER_OF_CORES
#$ -pe c1 16
cd WORKING DIRECTORY
 
/usr/bin/mpirun -np 8 -machinefile $TMPDIR/machines /usr/local/bin/vasp
 
#E=`tail -1 OSZICAR`  >> SUMMARY-reg.PES
 
rm WAVECAR
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

Latest revision as of 13:57, 12 May 2010

The current version in Tekla is current version 

#!/bin/bash
#$ -N NAME
#
# pe request
#$ -pe q0 NUMBER_OF_CORES
cd WORKING DIRECTORY
/usr/bin/mpirun -np 8  -machinefile $TMPDIR/machines /usr/local/bin/vasp
#E=`tail -1 OSZICAR`  >> SUMMARY-reg.PES
rm WAVECAR
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