HPCx homepage
Services User support Projects Research About us Sitemap Search  
Atomic and Molecular Physics Biochemistry Chemistry Computational Engineering Numerical Algorithms Environmental Sciences
Computational Material Science New Application Areas Publications Euro HPC HPC Research Newsletter
home > research > chemistry > dl_poly

D L _ P O L Y


Valinomycin/Membrane Simulation Detail from a DL_POLY simulation


DL_POLY is a general purpose molecular dynamics simulation package developed at STFC Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. The package was developed 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), the Computational Chemistry Group (CCG) at Daresbury Laboratory and the Natural Environment Research Council (NERC) for the NERC’s eScience project Computational Chemistry in the Environment (eMinerals).

DL_POLY can be used to simulate a wide variety of molecular systems including:

There are two versions of DL_POLY packages - DL_POLY_2 and DL_POLY_3. They are written in modularised, free formatted F90 (+MPI) with rigorous code syntax (FORCHECK and NAGWare verified) and no external library dependencies. Both versions use MPI1.1 for interprocessor communication. However, the most up-to-date version of DL_POLY_3 requires MPI-I/O (MPI2) for its parallel printing functionality.

Although both versions serve the same purpose, they implement parallelisation in a different manner. This ultimately leads to difference in performance with regard to system size and complexity between the two vesrions as well as some differences in functionality due to the specificity of the technical constraints in either parallelisation strategy. A summary of the major differences between DL_POLY_2 and DL_POLY_3 is given below:

DL_POLY_2 (version 18)

DL_POLY_3 (version 09)

Restarting simulations between DL_POLY_2 and DL_POLY_3 is not possible! However, either package will handle the other's input with the exception of cases when a non-ported feature is used.

Accessing DL_POLY on the HPCx system

Please note that the source code for the package is not publicly available on the machine but is available to each individual researcher under a licence. In order to run DL_POLY on HPCx you will need to apply for a DL_POLY licence. If you require a licence then visit the DL_POLY official webpage.

DL_POLY_2 executable is named DLPOLY.X whereas DL_POLY_3 one DLPOLY.Y. As either executable is available only in parallel mode it can be invoked on nproc processors using the poe command as shown below:

poe -procs <nproc> /usr/local/packages/dlpoly/DLPOLY.Z

Further Information

This is avalable through the DL_POLY official webpage which contains links to
http://www.hpcx.ac.uk/research/chemistry/dl_poly.html contact email - www@hpcx.ac.uk © UoE HPCX Ltd