Dl_POLY Installations on Tetralith & Sigma

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.

To get access to our installations, you need to register for an individual academic license for DL_POLY_4 at https://www.scd.stfc.ac.uk/Pages/DL_POLY.aspx. After registration, you can send your registration confirmation to support@nsc.liu.se. You can also allow us to register your details at the registration site.

Example batch script

#!/bin/bash
#SBATCH -J jobname
#SBATCH -A SNIC-xxx-yyy
#SBATCH -n 32    
#SBATCH -N 1
#SBATCH -t 00:30:00

ml dl_poly/4.09-nsc1
dlpoly.run        #This example assumes you submit this script from your working directory