Script-vasp-tekla: Difference between revisions

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The current version in [[Tekla2]] is [[VASP-Current | current version]]
The current version in [[Tekla]] is [[VASP-Current | current version]]


#!/bin/bash
#!/bin/bash
#$ -N NAME
#$ -N NAME
#$ -pe c8m24_ompi NUMBER_OF_CORE
#
#$ -cwd
# pe request
#$ -o vasp-ompi.out
#$ -pe q0 NUMBER_OF_CORES
#$ -e vasp-ompi.err
cd WORKING DIRECTORY
#$ -S /bin/bash
/usr/bin/mpirun -np 8  -machinefile $TMPDIR/machines /usr/local/bin/vasp
 
#E=`tail -1 OSZICAR`  >> SUMMARY-reg.PES
. /etc/profile.d/modules.sh
rm WAVECAR
module load vasp/5.2_VTST
 
export OMP_NUM_THREADS=1
mpirun -np $NSLOTS vasp
 
rm -f CHG* WAVE*

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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