NERSCPowering Scientific Discovery Since 1974

Qbox

Description

Qbox is 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.

How to Access Qbox

Qbox is available at NERSC only on Hopper.  NERSC uses modules to manage access to software. To use the default version of Qbox, type:

% module load qbox

To see which environment variables are set and where the Qbox executabels reside, type:

% module show qbox


Using Qbox on Hopper

There are two ways to run Qbox on Hopper: submitting a batch job, or running interactively in an interactive batch session.

Sample Batch Script to Run Qbox on Hopper:

#PBS -N myjob
#PBS -q debug
#PBS -l mppwidth=24
#PBS -l walltime=0:30:00
#PBS -j oe
#PBS -V

cd $PBS_O_WORKDIR
module load qbox

aprun -n 24 qb input_file > output_file

Then submit the job script using the qsub command, e.g., assuming the job script name is test_qbox pbs:

% qsub test_qbox pbs 

Sample Interactive Batch Script to Run Qbox on Hopper

To request an interactive batch session, issue the command (e.g., requesting 16 PEs):

% qsub -I -V -q interactive -l mppwidth=24 

When the batch session is returned to you, issue the following commands:

% cd $PBS_O_WORKDIR
% module load qbox
% aprun -n 24 qbox input_file > output_file

Documentation

Qbox User Guide

Availability

PackagePlatformCategoryVersionModuleInstall DateDate Made Default
Qbox hopper applications/ material sciences 1.56.2 qbox/1.56.2 2012-06-28 2012-06-28