DL_POLY at NSC


Level of support

Tier 3 NSC will not be able to help you much with this program, either because we lack the in-house experience, or because it is a test installation. In general, these types of installations are untested, and will not be updated unless you send a request to NSC.

Please see the page describing our software support categories for more information.
You can also contact support@nsc.liu.se for further information.

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith. The installations at NSC are the MPI parallel version and are generally maintained by Johan Raber (raber@nsc.liu.se). We make no claims as to the suitability of the binary installed for any particular purpose or the correctness of the results it produces. The binary is provided as is.

How to run

Load the DL_POLY module corresponding to the version you want to use. For instance

module load dl_poly/4.03

Then run the launcher script in a directory containing the requisite files CONFIG, CONTROL and FIELD:

dlpoly.run

Example batch script

A minimum batch script for running DL_POLY looks like this:

#!/bin/bash
#SBATCH -N 4
#SBATCH -t 4:00:00
#SBATCH -J jobname
#SBATCH --exclusive
#SBATCH -A SNIC-xxx-yyy

module load dl_poly/4.03
dlpoly.run # This example assumes you submit this script from your working directory

(Note that you should edit the jobname, account number, number of nodes and requested walltime before submitting.)

Running your DL_POLY simulation in this manner will make use of all CPU cores accessible within your job. In the above example running on Triolith 4 * 16 CPU cores would be used.

Known problems

  • DL_POLY uses sophisticated MPI I/O for reading and writing files in parallel which means that the same file must be accessible from all ranks. This precludes the use of node-local scratch disks and the recommended working directory for jobs is under /nobackup/global/$USER.