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

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.

Citation
Allsopp, N., Ruocco, G., & Fratalocchi, A. (2012). Molecular dynamics beyonds the limits: Massive scaling on 72 racks of a BlueGene/P and supercooled glass dynamics of a 1 billion particles system. Journal of Computational Physics, 231(8), 3432–3445. doi:10.1016/j.jcp.2012.01.019

Publisher
Elsevier BV

Journal
Journal of Computational Physics

DOI
10.1016/j.jcp.2012.01.019

arXiv
1105.5613

Additional Links
http://arxiv.org/abs/arXiv:1105.5613v1

Permanent link to this record