To access this software you need to be a member of the DLPOLY group, please contact firstname.lastname@example.org if you wish to be added to this group.
The licence terms are available through this link.
Setting the module environment
When you log in, do:
$ module add dl_poly/4.05
To add the executables to your environment.
For the dl_poly/4.05 module, parallel ( DLPOLY.Z.MPI ) and serial ( DLPOLY.Z.SRL1 ) executables are available on the system. For the dlpoly/2.20 module the parallel executable is DLPOLY.X.parallel and the serial executable is DLPOLY.X .
An example script, dlpoly.sh , looks like:
#$ -cwd -V #$ -l h_rt=48:00:00 #$ -pe ib 16 mpirun DLPOLY.X.parallel
This requests 48 hours of runtime on 16 processes. It can be submitted with:
$ qsub dlpoly.sh
The serial code is called DLPOLY.X, an example script dlpoly_serial.sh can be used to launch it:
#$ -cwd -V #$ -l h_rt=48:00:00 DLPOLY.X
To submit the above script do:
% qsub dlpoly_serial.sh