MOLECULAR DYNAMICS COMES OF AGE: 320 BILLION ATOM SIMULATION ON BlueGene/L

Kai Kadau (), Timothy C. Germann () and Peter S. Lomdahl ()
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Kai Kadau: Theoretical Division, Los Alamos National Laboratory, MS G756, Los Alamos, New Mexico 87545, USA
Timothy C. Germann: Applied Physics Division, Los Alamos National Laboratory, MS F663, Los Alamos, New Mexico 87545, USA
Peter S. Lomdahl: Theoretical Division, Los Alamos National Laboratory, MS B214, Los Alamos, New Mexico 87545, USA

International Journal of Modern Physics C (IJMPC), 2006, vol. 17, issue 12, 1755-1761

Abstract: As computational power is increasing, molecular dynamics simulations are becoming more important in materials science, chemistry, physics, and other fields of science. We demonstrate weak and strong scaling of our classical molecular dynamics codeSPaSMon Livermore's BlueGene/L architecture containing 131 072 IBM PowerPC440 processors. A maximum of 320 billion atoms have been simulated in double precision, corresponding to a cubic piece of solid copper with an edge length of 1.56 μm.

Keywords: Molecular dynamics; Blue Gene Light; high performance computing (HPC); SPaSM; large scale; 07.05.Tp; 83.10.Rp; 71.15.Pd (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0129183106010182

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