CPMD

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,

cori$ module load cpmd 

How to run CPMD

Running interactively

To run CPMD interactively, you need to request a batch session using the "salloc" command, e.g., the following command requests one Cori Haswell node for 1 hour,

cori$ salloc -N 1 -q interactive -C haswell -t 1:00:00
When the batch session returns with a shell prompt, execute the following commands to run CPMD,
cori$ module load cpmd
cori$ srun -n 64 cpmd.x test.in [PP-path] > test.out 
You need to replace [PP-path] with the path to the pseudo potential files for your job.

Running batch jobs

Here is an example run script.

Cori Haswell

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

module load cpmd

#There are 32 cores per Cor Haswell node
srun -n 64 cpmd.x test.in [PP-path] > test.out

This script requests two Cori Haswell node for four hours to run CPMD. You need to submit the batch script using the sbatch command, assuming your job script is "run.slurm",

cori$ sbatch run.slurm

Documentation

CPMD Online Manual