Molecular dynamics beyonds the limits: Massive scaling on 72 racks of a BlueGene/P and supercooled glass dynamics of a 1 billion particles system

Nicholas Allsopp, Giancarlo Ruocco, Andrea Fratalocchi

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

We report scaling results on the world's largest supercomputer of our recently developed Billions-Body Molecular Dynamics (BBMD) package, which was especially designed for massively parallel simulations of the short-range atomic dynamics in structural glasses and amorphous materials. The code was able to scale up to 72 racks of an IBM BlueGene/P, with a measured 89% efficiency for a system with 100 billion particles. The code speed, with 0.13. s per iteration in the case of 1 billion particles, paves the way to the study of billion-body structural glasses with a resolution increase of two orders of magnitude with respect to the largest simulation ever reported. We demonstrate the effectiveness of our code by studying the liquid-glass transition of an exceptionally large system made by a binary mixture of 1 billion particles. © 2012.
Original languageEnglish (US)
Pages (from-to)3432-3445
Number of pages14
JournalJournal of Computational Physics
Volume231
Issue number8
DOIs
StatePublished - Apr 2012

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)
  • Computer Science Applications

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