Difference between revisions of "DL POLY"
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== Distributed Submit Script == | == Distributed Submit Script == |
Revision as of 20:43, 8 July 2016
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 holdersRRA
account holdersSC
account holders
Platforms
CIRCE
clusterRRA
clusterSC
cluster
Modules
DL POLY requires the following module file to run:
apps/dlpoly/3.08
- See Modules for more information.
Running DL POLY on CIRCE
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
- DL_POLY User Manual
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