Abstract
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.
Original language | English |
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Pages (from-to) | 210-218 |
Number of pages | 9 |
Journal | Computer Physics Communications |
Volume | 128 |
Issue number | 1 |
DOIs | |
State | Published - Jun 9 2000 |