Meacham, K and Green, D
Parallelization of the GROMOS87 Molecular Dynamics Code: An Update.
In, High Performance Computing and Networking, Brussels, Belgium,
15 - 19 Apr 1996.
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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