Parallel molecular dynamics simulations of alkane/hydroxylated alpha- aluminum oxide interfaces

S Roy and RY Jin and V Chaudhary and WL Hase, COMPUTER PHYSICS COMMUNICATIONS, 128, 210-218 (2000).

DOI: 10.1016/S0010-4655(00)00040-0

In this paper we describe a practical implementation of parallel computation for the molecular dynamics (MD) simulation of an alkane/aluminum oxide interface. A serial MD program was converted into a parallel code utilizing the message passing interface (MPI). This code was evaluated on a twelve processor symmetrical multiprocessor as well as on a cluster of four processor SMPs. A maximum speedup of 5.25 was achieved with twelve processors on the large shared memory machine. The cluster performance saturated at a speedup of 4.5 with two nodes, High communication costs and considerable load imbalance in the system were identified as areas that need further investigation for obtaining better performance, (C) 2000 Elsevier Science B.V. All rights reserved.

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