Abstract
In this paper, we describe the performance of the parallel GROMOS87 code, developed under the ESPRIT EUROPORT-2/PACC project, and indicate its potential impact in industry. An outline of the parallel code structure is given, followed by a discussion of the results of some industrially-relevant testcases. Conclusions are drawn as to the overall success of the project, and lessons learned from the porting and benchmarking activities, which show that the parallel code can enable more ambitious use of molecular simulation in industry.
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References
M.P.Allen and D.J.Tildesley, “Computer Simulation of Liquids”, Clarendon Press, Oxford, 1987.
D.G.Green, K.E.Meacham and F. van Hoesel, “Parallelization of the molecular dynamics code GROMOS87 for distributed memory parallel architectures”, Proceedings of HPCN Europe, Milan, May 1995.
International EUROPORT Symposium on “New Frontiers in Computational Chemistry: Impact of Parallel Computing on the Chemical and Pharmaceutical Industry”, Nov. 1995.
D.G.Green, K.E.Meacham, M.Surridge, F. van Hoesel and H.J.C.Berendsen, “Parallelization of Molecular Dynamics Code. GROMOS87 parallelization for distributed memory architectures” in Methods and Techniques in Computational Chemistry: ME-TECC-95, Edited E.Clementi and G.Corongiu, STEF, Cagliari, Italy, 1995.
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© 1996 Springer-Verlag Berlin Heidelberg
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Meacham, K., Green, D. (1996). Parallelization of the GROMOS87 molecular dynamics code: An update. In: Liddell, H., Colbrook, A., Hertzberger, B., Sloot, P. (eds) High-Performance Computing and Networking. HPCN-Europe 1996. Lecture Notes in Computer Science, vol 1067. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-61142-8_544
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DOI: https://doi.org/10.1007/3-540-61142-8_544
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