Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

• MPI version

Use module avail to view the available versions.

$ module avail espresso
espresso/5.2.1 espresso/6.2

SGE script example:

espresso.sge

#!/bin/bash -l
 
#$ -N test_sge
#$ -o $JOB_NAME.$JOB_ID.out
#$ -e $JOB_NAME.$JOB_ID.err
#$ -q parallel.q
#$ -pe mpi 64
 
 
module load espresso 
# Lancement du programme
 
mpirun -n $NSLOTS pw.x < test.in > test.out

http://www.quantum-espresso.org/