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

Author

Listed:
  • 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)

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.

Suggested Citation

  • Kai Kadau & Timothy C. Germann & Peter S. Lomdahl, 2006. "MOLECULAR DYNAMICS COMES OF AGE: 320 BILLION ATOM SIMULATION ON BlueGene/L," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 17(12), pages 1755-1761.
    • Handle: RePEc:wsi:ijmpcx:v:17:y:2006:i:12:n:s0129183106010182
    DOI: 10.1142/S0129183106010182
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