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

 CPMD Online Manual

Availability