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.
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