Octopus

Installed Version

Octopus is installed with parallel MPI version.

Use module avail to view the available versions 

$ module avail octopus

Using OpenMX

Octopus with Open MPI

Input file inp must be in the same folder as the SGE script.

octopus_openmpi.sge
#!/bin/bash
 
#$ -N octopus
#$ -o $JOB_NAME.$JOB_ID.out
#$ -e $JOB_NAME.$JOB_ID.err
#$ -q parallel.q
#$ -pe mpi 32
 
# On charge les modules necessaires
 
module purge
 
module load octopus/12.1-haswell
 
# Lancement du programme
 
mpirun -np $NSLOTS octopus

Submit job 

$ qsub octopus_openmpi.sge

Check job 

$ qstat