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

(4.6.36 classic)

4.6_VTST

(4.6.36 + Univ.Texas-TST-tools)

5.2

(5.2.2 classic)

5.2_VTST

(5.2.2 + Univ.Texas-TST-tools)

5.2_IDM

(5.2.2 + Improved-Dimer-Method)

5.2.11

(5.2.11 classic)

5.2.11_VTST

(5.2.11 + Univ.Texas-TST-tools)

#!/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 Job
##########################################
export OMP_NUM_THREADS=1
mpirun -np $NSLOTS vasp