DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism

Abstract

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

Keywords

Affiliated Institutions

• Daresbury Laboratory GB
• University of Cambridge GB

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