Qbox

Category: Science Apps-Molecular Dynamics

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.

The Qbox User Guide describes the main features of the code.

A forum dedicated to questions regarding Qbox installation and use is available at QBox forum.

Use

Load the qbox module and run the code in a batch job (on lustre).

cd /lustre/scratch/$USER
module avail qbox
module load qbox
aprun -n number_of_tasks $QBOX input_file > output_file
The input file contains a list of commands that are read and executed by Qbox. The output file created by Qbox is a valid and well formed XML document. It can be used to extract various diagnostic information after the run is completed. During a Qbox run, the output file can be used to track the progress of the simulation.

If you want to use the interactive ability of qbox, make sure you are running an interactive batch job in /lustre and then just again type "aprun -n 1 qb" or "aprun -n 1 $QBOX".

Support

This package has the following support level : Unsupported

Available Versions

Version Available Builds
pgi gnu pathscale Other
1.50
u
1.47
u