DL_POLY

Last Modified: 07/14 17:47

Description

DL_POLY is a parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and T.R. Forester.

Version

2.19, 3.08

Authorized Users

• circe account holders

Platforms

• circe cluster

Running DL_POLY on the Cluster

The following describes what is necessary to run DL_POLY on the cluster.

Modules

DL_POLY requires the following module file and some prerequisites to run:

• apps/dlpoly/2.19 or apps/dlpoly/3.08
• Prerequisites: compilers/pgi/7.0-7.x86_64 openmpi/1.2.6-x86_64-pgi-7.0-7

To run DL_POLY on the cluster, ensure that you use module initadd to make the changes persistent. See Modules for more information.

Job Script

To run DL_POLY, you will need to create a work directory for your job that includes the necessary input files (CONFIG, CONTROL, FIELD and possible TABLE or TABEAM). You'll also need to include a copy of this submit script (modify it to suit your parameters)

#!/bin/bash
#$ -N dl_poly_job
#$ -pe ompi* 4
#$ -l h_rt=00:04:00
#$ -cwd

sge_mpirun DLPOLY.X-2.19

Or, for DL_POLY 3.08:

#!/bin/bash
#$ -N dl_poly_job
#$ -pe ompi* 4
#$ -l h_rt=00:04:00
#$ -cwd

sge_mpirun DLPOLY.Y-3.08

DL_POLY documentation

• Version 2:  http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN2.19.pdf
• Version 3:  http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/MANUALS/USRMAN3.09.pdf

Further information on using SGE (Sun GridEngine) and MPI can be found here.