DL POLY

Description

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

Version

  • 3.08

Authorized Users

  • CIRCE account holders
  • SC account holders

Platforms

  • CIRCE cluster
  • SC cluster

Modules

DL POLY requires the following module file to run:

  • apps/dlpoly/3.08

Running DL POLY on CIRCE/SC

The DL POLY user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.

  • Note on CIRCE: Make sure to run your jobs from your $WORK directory!
  • Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.

Distributed Submit 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
#
#SBATCH --comment=dl-poly-test
#SBATCH --ntasks=4
#SBATCH --job-name=dl-poly-test
#SBATCH --output=output.%j.dl-poly-test
#SBATCH --time=01:00:00

#### SLURM 4 processor DL_POLY  test to run for 1 hour.

mpirun DLPOLY.Y-3.08

 
Next, you can change to your job’s directory, and run the sbatch command to submit the job:

[user@login0 ~]$ cd my/jobdir
[user@login0 jobdir]$ sbatch ./dl-poly-test.sh
  • You can view the status of your job with the “squeue -u <username>” command

Documentation

Home Page, User Guides, and Manuals

More Job Information

See the following for more detailed job submission information:

Reporting Bugs

Report bugs with DL POLY to the IT Help Desk: rc-help@usf.edu