Molecular Dynamics on a Massively Parallel Computer for Application to Surface Systems
The surface of materials and the interface between phases is interesting to both basic science and to a wide range of applied science and engineering discipline areas such a electronics, crystal growth, catalysis, corrosion, friction, lubrication and wear, electrode reactions and biological cell function. One facet of this field involves the understanding of the properties of surfaces and interfaces at the atomic level. Thus, the theoretical study of these systems at this level is a very active area of research. One aspect of this theoretical work involves the use of the computational techniques of numerical statistical mechanics1. These methods have been applied to the study of the surfaces, for example to investigate the surface structure of crystals and liquids2–4, to treat surface diffusion5 and to investigate how gases and liquids are adsorbed on surfaces3,6,7.
KeywordsMolecular Dynamics Central Processor Neighbour List Data Processing Unit Neighbouring Processor
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- D. Henderson, Fundamentals oflnhomogeneous Fluids, (Marcel Dekker, New York) 1992.Google Scholar
- D. Nicholson and N.G. Parsonage, Computer Simulation and the Statistical Mechanics of Adsorption, (Academic Press, London) 1982.Google Scholar
- J.B. Marion and W.F. Hornyak, Physics For Science and Engineering, (Holt Saunders, Japan) 1982.Google Scholar
- MasPar System Overview and MPPE Manuals, (MasPar Computer Corporation) 1991.Google Scholar
- MasPar MPL Programming Manuals, (MasPar Computer Corporation) 1991.Google Scholar
- B. Trippit, The Performance of MasPar Array Intrinsics, Proceedings of Fifth Australian SuperComputing Conference, 1992.Google Scholar
- L.L. Boyer and P.J. Edwardson, Application of Massively Parallel Machines to Molecular Dynamics Simulation of Free Clusters, (IEEE, New York) 1988.Google Scholar
- C.S. Lin, A.L. Thring and J. Koga, A Parallel Particle-in-Cell Model for the Massively Parallel Processor, (IEEE, New York) 1988.Google Scholar
- MasPar Fortran Programming Manuals, (MasPar Computer Corporation) 1991.Google Scholar