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

S. Roy, R. Y. Jin, V. Chaudhary, W. L. Hase

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


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 languageEnglish
Pages (from-to)210-218
Number of pages9
JournalComputer Physics Communications
Issue number1
StatePublished - Jun 9 2000


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