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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 Edison and Cori

There are two ways of running CPMD: submitting a batch job or running interactively in an interactive batch session.

Sample Batch Script for CPMD on Edison

#!/bin/bash -l
#SBATCH -p regular
#SBATCH -N 2
#SBATCH -t 04:00:00
#SBATCH -J my_job
#SBATCH -o my_job.o%j

module load cpmd

#Edison has 24 cores per compute node
srun -n 48 cpmd.x test.in [PP-path] > test.out

This job script requests two nodes for 4 hours under the regular partition. Since there are 24 cores per compute node on Edison, so the job can run with up to 48 tasks.  Where, the optional argument PP-path is the directory where the pseudo potential file resides. Then submit the job script using sbatch command, e.g., assume the job script name is test_cpmd.slurm,

% sbatch test_cpmd.slurm

Sample Batch Script for CPMD on Cori

On Cori, you can use a similar job script. The only difference is that there are 32 cores per Cori compute node. So on two nodes, you can run upto 64 tasks. 

#!/bin/bash -l
#SBATCH -p regular
#SBATCH -N 2
#SBATCH -t 04:00:00
#SBATCH -J my_job
#SBATCH -o my_job.o%j

module load cpmd

#Edison has 24 cores per compute node
srun -n 64 cpmd.x test.in [PP-path] > test.out

Running CPMD interactively on Edison and Cori

To request an interactive batch session, issue the command to request two nodes. 

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

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

On Edison, there are 24 cores per node, 

% module load cpmd
% srun -n 48 cpmd.x test.in [PP-path] > test.out

On Cori, there are 32 cores per node,

% module load cpmd
% srun -n 64 cpmd.x test.in [PP-path] > test.out

Documentation

 CPMD Online Manual

Availability

PackagePlatformCategoryVersionModuleInstall DateDate Made Default
CPMD cori applications/ material sciences 4.1 cpmd/4.1 2015-11-30 2016-06-29
CPMD edison applications/ material sciences 3.17.1 cpmd/3.17.1 2014-03-31 2016-08-31
CPMD edison applications/ material sciences 4.1 cpmd/4.1 2016-08-31