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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 on Edison and Cori. NERSC uses modules to manage access to software. To use the default version of Qbox, type:

% module load qbox

To see what environment variables are set and where the Qbox executables reside, type:

% module show qbox


Using Qbox on Edison and Cori

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

Sample Batch Script to Run Qbox on Edison and Cori:

#!/bin/bash -l
#SBATCH -J myjob
#SBATCH -p debug
#SBATCH -N 2
#SBATCH -t 30:00
#SBATCH -o myjob.o%j

module load qbox

srun -n 48 qb input_file > output_file

On Cori, just replace the last line in the above script with the following line, because Cori has 32 cores per node

srun -n 48 qb input_file > output_file

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

% sbatch test_qbox.slurm 

To Run Qbox interactively on Edison and Cori

To request an interactive batch session, issue the command (e.g., requesting 2 nodes):

% salloc -N 2 -p debug -t 30:00

When the batch session prompts, issue the following commands:

% module load qbox 
% srun -n 48 qbox input_file > output_file

Or on Cori

% module load qbox 
% srun -n 48 qbox input_file > output_file

Documentation

Qbox User Guide

Availability

PackagePlatformCategoryVersionModuleInstall DateDate Made Default
QBOX cori applications/ material sciences 1.62.3 qbox/1.62.3 2015-12-17 2015-12-17
QBOX edison applications/ material sciences 1.61.0 qbox/1.61.0 2015-05-26 2015-05-26
QBOX edison applications/ material sciences 1.62.3 qbox/1.62.3 2016-03-03