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

DOI10.1016/J.JCP.2012.01.019zbMATH Open1245.82001arXiv1105.5613OpenAlexW2094677304MaRDI QIDQ417877FDOQ417877

Authors: Nicholas Allsopp, Giancarlo Ruocco, Andrea Fratalocchi 

Publication date: 14 May 2012

Published in: Journal of Computational Physics (Search for Journal in Brave)

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 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 less than 0.14 seconds 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.

Full work available at URL: https://arxiv.org/abs/1105.5613

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zbMATH Keywords

molecular dynamicsbillions-body molecular dynamics (BBMD) packagelarge scale parallel computingsupercooled liquidsthermodynamics of glasses

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Phase transitions (general) in equilibrium statistical mechanics (82B26) Statistical thermodynamics (82B30) Dynamic continuum models (systems of particles, etc.) in time-dependent statistical mechanics (82C21)

Cites Work

• Mersenne twister
• Title not available (Why is that?)
• The Art of Molecular Dynamics Simulation

Uses Software

• MersenneTwister

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