An Object-oriented Framework for Parallel, Reactive Molecular Dynamics Simulation

S.J. Stuart, Y. Li, and J.W. Mintmire (USA)

Keywords

parallel computing, modelling and simulation, molecular dynamics, bondorder model

Abstract

An implementation of the reactive empirical bond order (REBO) potential has been developed for parallel molec ular dynamics simulations. This reactive, many-body po tential has been widely used for molecular dynamics sim ulations of solidand gas-phase carbon and hydrocarbon species, but until now has not been available for distributed computing environments. Several novel or interesting fea tures of the implementation are described, including a pair list structure suitable for bond-order potentials and user customizable integration algorithms. The algorithm is scal able and ef´Čücient down to approximately 400 atoms per processor, and has been ported successfully to four differ ent distributed computing architectures.

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