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Numerical Heat Transfer, Part B: Fundamentals
An International Journal of Computation and Methodology
Volume 51, 2007 - Issue 4
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Original Articles

Performance of a Parallel Molecular Dynamics Program for Computation of Thermal Properties

Lin Sun School of Mechanical Engineering, Purdue University, West Lafayette, Indiana, USA
,
Chinh Le Rosen Center for Advanced Computing ITaP, Purdue University, West Lafayette, Indiana, USA
,
Faisal Saied Computing Research Institute, Rosen Center for Advanced Computing, Purdue University, West Lafayette, Indiana, USA
&
Jayathi Y. Murthy School of Mechanical Engineering, Purdue University, West Lafayette, Indiana, USACorrespondence[email protected]
Pages 315-331 | Received 03 Oct 2006, Accepted 17 Nov 2006, Published online: 27 Sep 2010
 
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Abstract

The parallel performance of classical molecular dynamics simulations of the thermal properties of solid-state materials is evaluated. Computations are validated by predicting the bulk silicon thermal conductivity as a function of temperature. The performance of the computational algorithm and software are tested on three different architectures, including the IBM BlueGene, the IBM Power 4 +, and an Intel Xeon Linux cluster, corresponding to different combinations of processor speeds, communications bandwidth, and latency. Two popular three-body potentials used for silicon simulation are evaluated and compared. In addition, the popular Lennard-Jones potential is used to investigate to role of cutoff distance on parallel performance.

Acknowledgments

Support of J. Murthy and L. Sun under NSF Grants CTS-0312420, CTS-0219098, EE-0228390, and Purdue's Network for computatuinal Nanotechnology (NCN) is gratefully acknoledged.

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