DL_POLY

Licensing and Access

DL_POLY is licensed, however every user on ARCHER has access to the globally installed binaries. Academic users that wish to have access to the source code need to apply for a free licence at http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/index.shtml.

Running

To run DL_POLY you need to add the correct module to your environment:

module add dlpoly

will give you access to the DL_POLY executable DLPOLY.Z.

Example PBS Job Submission Script

The DL_POLY job should be run from the directory in which the input files are stored. An example DL_POLY 4 job submission script is shown below.

#!/bin/bash --login
#PBS -N dlpoly_job

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128

#PBS -l walltime=01:00:00

# Replace this with your budget code
#PBS -A budget

module add dlpoly

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

aprun -n 3072 DLPOLY.Z

Compiling