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
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 Franklin
There are two ways to run Qbox on Franklin: submitting a batch job, or running interactively in an interactive batch session.
Sample Batch Script to Run Qbox on Franklin:
#PBS -N myjob
#PBS -q debug
#PBS -l mppwidth=16
#PBS -l walltime=0:30:00
#PBS -j oe
#PBS -V
cd $PBS_O_WORKDIR
module load qbox
aprun -n 16 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 Franklin
To request an interactive batch session, issue the command (e.g., requesting 16 PEs):
% qsub -I -V -q interactive -l mppwidth=16
When the batch session is returned to you, issue the following commands:
% cd $PBS_O_WORKDIR
% module load qbox
% aprun -n 16 qbox input_file > output_file
Documentation
Availability
Package | Platform | Category | Version | Module | Install Date | Date Made Default |
---|---|---|---|---|---|---|
Qbox | hopper | applications/ material sciences | 1.56.2 | qbox/1.56.2 | 2012-06-28 | 2012-06-28 |