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

In this paper we describe a practical implementation of parallel computatio n for the molecular dynamics (MD) simulation of an alkane/aluminum oxide in terface. A serial MD program was converted into a parallel code utilizing t he message passing interface (MPI). This code was evaluated on a twelve pro cessor 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 speedu p of 4.5 with two nodes, High communication costs and considerable load imb alance in the system were identified as areas that need further investigati on for obtaining better performance, (C) 2000 Elsevier Science B.V. All rig hts reserved.