DLpoly

To access this software you need to be a member of the DLPOLY group, please contact arc-help@lists.leeds.ac.uk 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.

Batch execution

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 .

Parallel execution

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

Serial execution

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