Qbox

Description

Qbox is a C++/MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers.

Modulefile

qbox

Documentation

Qbox homepage

$QBOX/doc/QboxUserGuide.pdf

Tools

$QBOX/tools/

Tests

$QBOX/test/

Usage

Here is an example of a submission script:

#$ -cwd
#$ -l h_rt=01:00:00
#$ -pe ompi* 4

module purge
module load gcc openmpi/gcc qbox

mpirun qb test.i