DLPOLY Classic

Overview

DL_POLY Classic is a general purpose molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. It is based on the package DL_POLY_2, which was originally developed by the former Computational Chemistry Group at Daresbury Laboratory under the auspices of the Engineering and Physical Sciences Research Council (EPSRC), for the EPSRC Collaborative Computational Project for the Computer Simulation of Condensed Phases (CCP5).

Web Page

Official website

Versions

1.9

Flavours

08

Architecture

x86_64

Group
module load site-local-development
Build Details

Compiled with

Usage
module load dlpoly_classic/1.9/08
Example Job Scripts

None yet.

Status

This has been run through the provided test suite and passes (does not cause an error, which is not necessarily the same as providing correct output) on all but the following cases:

Case Purpose
TEST28 Optimisation of SPC IceVII structure. 1296 atoms.
TEST29 Programmed optimisation of SPC IceVII structure. 1296 atoms.
TEST32 TAD simulation LJ Argon (solid state). 255 atoms.

01

Architecture

x86_64

Group
module load site-local

This version uses an out-of-date version of MVAPICH2 linked to an old MLNX_OFED and should not be used. The module will be removed in future.

Build Details

Compiled with

Usage
module load dlpoly_classic/1.9/1
Example Job Scripts

None yet.

Status

This has been run through the provided test suite and passes (does not cause an error, which is not necessarily the same as providing correct output) on all but the following cases:

Case Purpose
TEST28 Optimisation of SPC IceVII structure. 1296 atoms.
TEST29 Programmed optimisation of SPC IceVII structure. 1296 atoms.
TEST32 TAD simulation LJ Argon (solid state). 255 atoms.