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 (firstname.lastname@example.org). 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.
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:
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.