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
  . /etc/profile.d/modules.sh
  #E=`tail -1 OSZICAR` >> SUMMARY-reg.PES
module load vasp/5.2_VTST
  rm WAVECAR
  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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