DLPOLY Tutorial
DL_POLY is a general purpose classical molecular dynamics (MD) simulation software. The following is a simple tutorial for use on VPAC clusters using PBS, following an example [3] for phase transition in potassium chloride.
Copy the TEST1.tar.gz [4] into the working directory (wget, tar xvf).
Inside the TEST1 directory, create the following file 'dltest' in your favourite editor.
#!/bin/bash
## Job settings
#PBS -N dlpoly1
#PBS -e dlpoly1.err
# PBS -m abe
# PBS -M YOUR_MAIL_ADDRESS_HERE
## Job resources
#PBS -l nodes=4:ppn=1
#PBS -l walltime=01:00:00
module load dlpoly/2.20
cd $PBS_O_WORKDIR
mpiexec DLPOLY.X
Submit the job as usual (qsub dltest). DLPOLY will read in the CONFIG, CONTROL, and FIELD data, and wait for the output, which should be very quick! If successful the job will create OUTPUT, RDFDAT, REVCON, REVIVE, and STATIS files.
