DLPOLY

Overview

DL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I.T. Todorov and W. Smith.

Currently, only one version of the DL_POLY software is available under an STFC licence, DL_POLY_4, and with support provisioned to the UK academia only. The former DL_POLY_2 version (authored by W. Smith, T.R. Forester and I.T. Todorov) is now transformed into DL_POLY_CLASSIC and available as open source under the BSD at CCPForge.

DL_POLY_4 general design provides scalable performance from a single processor workstation to a high performance parallel computer. It is supplied in source form under licence and can be compiled as a serial application code, using only a Fortran90 compiler, or as a parallel application code, provided an MPI2 instrumentation is available on the parallel machine. DL_POLY_4 offers fully parallel I/O as well as a netCDF alternative (HDF5 library dependence) to the default ASCII trajectory file.

For more information, suggestions and feedback on the DL_POLY_4

  • Daresbury advanced Fourier Transform (DaFT): please contact Dr Ian Bush and Dr Ilian Todorov
  • Java GUI: please contact Prof William Smith and Dr Ilian Todorov

The package is the property of STFC.

Web Page

Official Website

Versions

4.08

Flavours

1

Architecture

x86_64

Group
module load site-local
Build Details

Compiled with:

Usage
module load dlpoly/4.08/1
Example Job Scripts

None yet.

Status

Untested.