Script-vasp-tekla: Difference between revisions

Revision as of 13:56, 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

@@ Line 1: / Line 1: @@
-The current version in [[Tekla2]] is [[VASP-Current | current version]]
+The current version in [[Tekla]] is [[VASP-Current | current version]]
   #!/bin/bash
   #$ -N NAME
-  #$ -pe c8m24_ompi NUMBER_OF_CORE
+  #
-  #$ -cwd
+  # pe request
-  #$ -o vasp-ompi.out
+  #$ -pe q0 NUMBER_OF_CORES
-  #$ -e vasp-ompi.err
-  #$ -S /bin/bash
-  . /etc/profile.d/modules.sh
+  cd WORKING DIRECTORY
- module load vasp/5.2_VTST
-  export OMP_NUM_THREADS=1
+  /usr/bin/mpirun -np 8  -machinefile $TMPDIR/machines /usr/local/bin/vasp
-  mpirun -np $NSLOTS vasp
+  #E=`tail -1 OSZICAR`  >> SUMMARY-reg.PES
-  rm -f CHG* WAVE*
+  rm WAVECAR