Dl_poly¶

Support tier: 3

Read information about support tiers.

Installed versions¶

Read information about how to load this software in your environment by searching for Lmod module.

General information¶

DL_POLY Molecular Dynamics Software¶

DL_POLY is a general-purpose classical molecular dynamics (MD) simulation package developed at Daresbury Laboratory by I. T. Todorov and W. Smith. The software is widely used for atomistic and molecular simulations in fields such as materials science, chemistry, biophysics, and nanotechnology. It provides a flexible and efficient framework for studying the dynamical behavior of complex molecular systems.

Access and Licensing¶

DL_POLY4 is under the GNU LESSER GENERAL PUBLIC License, Version 3, 29 June 2007.

How to use¶

Example job script for a regular DL_POLY4 run on a single node using 4 MPI ranks and 1 OpenMP thread:

#!/bin/bash
#SBATCH -A XXXX-XX-XX
#SBATCH -J dlpolyjob
#SBATCH -t 00:10:00
#SBATCH --nodes=1
#SBATCH -p cpu
#SBATCH -n 4
#SBATCH -c 1

# load the DL_POLY module
ml buildtool-easybuild/5.2.1-hpca3ef7d197  GCC/14.3.0  OpenMPI/5.0.8 
ml DL_POLY_4/5.1.0
# Run DL_POLY on the folder containing input files
mpprun  DLPOLY.Z