DL_POLY is a general purpose molecular dynamics simulation tool developed and provisioned for UK academia. You can read more about it on the DL_POLY web page.


To access this software you need to agree to the license terms, please submit a request to the Research Computing team via our contact form confirming you accept the license terms and wish to be added to the DL_POLY user group.

The licence terms are available on the DLpoly license page.

Loading the module#

DL_POLY versions 4.08 and 4.09 are currently available on ARC3 and 4.09 and 4.10 on ARC4. You can add the DL_POLY module by using a command like this:

$ module add dl_poly/4.09

This adds the DL_POLY 4.09 executable files to your environment and must be included in your job submission script to ensure your jobs can also access DL_POLY.


DL_POLY 4.09/4.10#

DL_POLY 4.09/4.10 is built with to both run in serial and in parallel depending on the resources available using the single executable DLPOLY.Z.

Parallel execution#

An example job submission script that calls DLpoly is shown below:

#$ -cwd -V
#$ -l h_rt=48:00:00
#$ -pe ib 16
module add dl_poly/4.10
mpirun -np $NSLOTS DLPOLY.Z

This requests 48 hours of runtime on 16 processes spread over Infiniband. Saved as dlpoly.sh this can be submitted to the queue with the command:

$ qsub dlpoly.sh

Serial execution#

DL_POLY can be run in serial using the same executable without prepending the call with mpirun.

#$ -cwd -V
#$ -l h_rt=48:00:00
module add dl_poly/4.10

To submit the above script do:

$ qsub dlpoly_serial.sh

DL_POLY 4.08#

Version 4.08 is built on ARC3 and has a slightly different executable that can be used as follows:

Job submission example#

An example job submission script that calls to the DL_POLY.Z.parallel executable and requests multiple cores over Infiniband.

#$ -cwd -V
#$ -l h_rt=48:00:00
#$ -pe ib 16
module add dl_poly/4.08
mpirun DLPOLY.Z.parallel

The same executable can also be used to run a job in serial.