DL POLY

This article is a draft

This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.

General

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's 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.

License limitations

To get access to DL_POLY on Compute Canada clusters, users need first to register at http://www.scd.stfc.ac.uk/SCD/40526.aspx and send proof of registration by forwarding the confirmation email to support.

The confirmation email should include:

Dear xxxx,

You have registered for a free copy of the DL_POLY_4 program and thus

accepted the terms and conditions of the DL_POLY_4 ACADEMIC LICENCE!

You have provided the following details at registration:

Department: xxx

Institution: xxx

Address: xxx

Town/City: xxx

Post Code: xxx

Country: xxx

Science Domain: xxx

Modules

To see which versions of DL_POLY are installed on Compute Canada systems, run module spider dl_poly4. See Using modules for more about module subcommands.

On of the options to load the module is:

module load nixpkgs/16.09 intel/2018.3 openmpi/3.1.2 dl_poly4/4.08