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, bond-order 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 solid- and 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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