Editing SENDING CALCULATIONS

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TEKLA2 - SENDING VASP CALCULATIONS

Connect a ssh session to tekla2:

 $ ssh your_user_name@tekla2.iciq.es
	

Sending calculations:   
Make a script like the script bellow this lines an change:


:$NAME as your own script name

:$PE can be:
::c4m8
::c8m24

:$PROCESSORS as the number of processors

:$VASPVERSION can be:
::4.6
::4.6_VTST
::5.2
::5.2_VTST


 #!/bin/bash
 #   - Dra. Nuria's Lopez Group  -
 ##########################################
 # SGE Parameters
 ##########################################
 #$ -N $NAME
 #$ -pe $PE_mpi $PROCESSORS
 #$ -cwd
 touch $JOB_NAME.$JOB_ID
 cat $TMP/machines >> $JOB_NAME.MACHINES.$JOB_ID
 #$ -o $JOB_NAME.o$JOB_ID
 #$ -e $JOB_NAME.e$JOB_ID
 #$ -S /bin/bash
 ##########################################
 # Load Evironment Variables
 ##########################################
 . /etc/profile.d/modules.sh
 module load vasp/$VASPVERSION
 ##########################################
 # Running Jod
 ##########################################
 export OMP_NUM_THREADS=1
 mpirun -np $NSLOTS vasp