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

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• 作者：Nicholas Allsopp^a ; ^b ; Giancarlo Ruocco^c ; Andrea Fratalocchi^a ; ^{andrea.fratalocchi@kaust.edu.sa} ;
• 关键词：Supercooled liquids ; Large scale parallel computing ; Molecular dynamics ; Thermodynamics of glasses
• 刊名：Journal of Computational Physics
• 出版年：2012
• 期刊代码：136_00219991
• 类别：cp
• 出版时间：20 April, 2012
• 卷：231
• 期：8
• 页码：3432-3445
• 文件大小：1129 K

摘要

We report scaling results on the world鈥檚 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.