DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism

Todorov, I. T. and Smith, W. and Trachenko, K. and Dove, M. T. (2006) DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism. Journal of Materials Chemistry, 16 (20). pp. 1911-1918. DOI https://doi.org/10.1039/b517931a

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DL_POLY_3 is a general-purpose massively parallel molecular dynamics simulation package embedding a highly efficient set of methods and algorithms such as: Domain Decomposition (DD), Linked Cells (LC), Daresbury Advanced Fourier Transform (DAFT), Trotter derived Velocity Verlet (VV) integration and RATTLE. Written to support academic research, it has a wide range of applications and can run on a wide range of computers; from single processor workstations to multi-processor computers. The code development has placed particular emphasis on the efficient utilization of multi-processor power by optimised memory workload and distribution, which makes it possible to simulate systems of the order of tens of millions of particles and beyond. In this paper we discuss the new DL_POLY_3 design, and report on the performance, capability and scalability. We also discuss new features implemented to simulate highly non-equilibrium processes of radiation damage and analyse the structural damage during such processes.

Item Type: Article
Uncontrolled Keywords: 2006 AREP 2006 P IA51 kot;
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Journal of Materials Chemistry
Volume: 16
Page Range: pp. 1911-1918
Identification Number: https://doi.org/10.1039/b517931a
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:03
Last Modified: 23 Jul 2013 10:08
URI: http://eprints.esc.cam.ac.uk/id/eprint/739

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