Script-vasp-tekla: Difference between revisions
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#!/bin/bash | #!/bin/bash | ||
#$ -N NAME | #$ -N NAME | ||
# | # | ||
# pe request | # pe request | ||
#$ -pe q0 NUMBER_OF_CORES | #$ -pe q0 NUMBER_OF_CORES | ||
cd WORKING DIRECTORY | cd WORKING DIRECTORY | ||
/usr/bin/mpirun -np 8 -machinefile $TMPDIR/machines /usr/local/bin/vasp | /usr/bin/mpirun -np 8 -machinefile $TMPDIR/machines /usr/local/bin/vasp | ||
#E=`tail -1 OSZICAR` >> SUMMARY-reg.PES | #E=`tail -1 OSZICAR` >> SUMMARY-reg.PES | ||
rm WAVECAR | rm WAVECAR | ||
Latest revision as of 13:57, 12 May 2010
The current version in Tekla is current version
#!/bin/bash #$ -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