OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. Since the code is designed for the realization of large-scale ab initio calculations on parallel computers, it is anticipated that OpenMX can be a useful and powerful tool for nano-scale material sciences in a wide variety of systems such as bio-materials, carbon nanotubes, magnetic materials, and nanoscale conductors. The distribution of the program package and the source codes follow the practice of the GNU General Public License (GPL), and they are downloadable from http://www.openmx-square.org/

• parallel MPI version

Use module avail to view the available versions

openmpx_openmpi.sge

#!/bin/bash
 
#$ -N openmx_sge
#$ -o $JOB_NAME.$JOB_ID.out
#$ -e $JOB_NAME.$JOB_ID.err
#$ -q parallel.q
#$ -pe mpi 32
 
# On charge les modules necessaires
 
module load openmx/3.7
 
# Lancement du programme
 
mpirun -np $NSLOTS openmx 3m1o.dat > 3m1o.out

http://www.openmx-square.org/