CPMD
Description
CPMD is a plane wave/pseudopotential DFT code for ab initio molecular dynamics simulations
How to Access CPMD
NERSC uses modules to manage access to software. To use the default version of CPMD, type:
% module load cpmd
Using CPMD on Hopper
There are two ways of running CPMD on Hopper: submitting a batch job or running interactively in an interactive batch session.
Sample Batch Script for CPMD on Hopper
#PBS -N myjob
#PBS -q regular
#PBS -l mppwidth=16
#PBS -l walltime=08:00:00
#PBS -j oe
#PBS -V
cd $PBS_O_WORKDIR
module load cpmd
aprun -n 16 cpmd.x test.in [PP-path] > test.out
Where, PP-path is the directory where the pseudo potential file resides. Then submit the job script using qsub command, eg., assume the job script name is test_cpmd.pbs,
% qsub test_cpmd.pbs
Sample Interactive Batch Script for CPMD on Hopper
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 cpmd
% aprun -n 16 cpmd.x test.in [PP-path] > test.out
Documentation
Availability
Package | Platform | Category | Version | Module | Install Date | Date Made Default |
---|---|---|---|---|---|---|
CPMD | hopper | applications/ material sciences | 3.15.3 | cpmd/3.15.3 | 2012-06-01 | 2012-06-01 |