DL_POLY

Overview

DL_POLY is a parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith and T.R. Forester under the auspices of the Engineering and Physical Sciences Research Council (EPSRC) for the EPSRC's Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5) and the Molecular Simulation Group (MSG) at Daresbury Laboratory. The package is the property of the Central Laboratory of the Research Councils.

There are two versions of DL_POLY available which have different scaling properties on high performance computers.

• DL_POLY 2 (currently version 2.16) should scale up to 16 or 32 processors for many problems.
• DL_POLY 3 (currently version 3.06) should be able to scale up to hundreds of processors for large numbers of atoms.

Restrictions on Use

There are no restrictions on using the DL_POLY executables on the CSAR machines.

Due to the nature of the licensing arrangement the source code for the package is not publicly available on the machine but interested researchers may obtain a copy by following the instructions the licence link on the DL_POLY web site.

Set Up Procedure

The latest release DL_POLY executables are available through the use of the module command.

• To use DL_POLY 2 issue the command: module load dl_poly2
• and for DL_POLY 3 issue the command: module load dl_poly3

The DL_POLY 2 executable is called DL_POLY.X and the DL_POLY 3 executable is called DL_POLY.Y

Running the Code

The DL_POLY executables are written using MPI and SHMEM calls and are therefore launched as MPI executables>

On the Origin machines you would put the following in your batch script in order to launch a 16 processor job

• For DL_POLY 2 use: mpirun -np 16 `which DL_POLY.X`
• For DL_POLY 3 use: mpirun -np 16 `which DL_POLY.Y`

On the Altix machine you would set the number of processors using the -n options to bsub and then put the following in your batch script

• For DL_POLY 2 use: mpirun -np 16 `which DL_POLY.X`
• For DL_POLY 3 use: mpirun -np 16 `which DL_POLY.Y`

Further Information

For further information on DL_POLY visit the DL_POLY web site.