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Issue 20, 2006
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DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism

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Abstract

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.

Graphical abstract: DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism

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Publication details

The article was received on 19 Dec 2005, accepted on 15 Mar 2006 and first published on 04 Apr 2006


Article type: Paper
DOI: 10.1039/B517931A
Citation: J. Mater. Chem., 2006,16, 1911-1918
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    DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism

    I. T. Todorov, W. Smith, K. Trachenko and M. T. Dove, J. Mater. Chem., 2006, 16, 1911
    DOI: 10.1039/B517931A

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