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.2012.01.019MaRDI QIDQ417877zbMATH OpenOpenAlexFDO

Authors Nicholas Allsopp, Giancarlo Ruocco, Andrea Fratalocchi

Publication date 14 May 2012

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

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

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)

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.

Recommendations

• TRILLION-ATOM MOLECULAR DYNAMICS BECOMES A REALITY
• A massively parallel molecular dynamics algorithm for the MasPar supercomputer
• Molecular dynamics on distributed-memory MIMD computers with load balancing
• scientific article; zbMATH DE number 1206097
• DL_POLY_3: the CCP5 national UK code for molecular–dynamics simulations

Cites work

• scientific article; zbMATH DE number 1273988 (Why is no real title available?)
• Mersenne twister
• The Art of Molecular Dynamics Simulation

Describes a project that uses

Uses Software

• MersenneTwister

This page was built for publication: Molecular dynamics beyonds the limits: Massive scaling on 72 racks of a BlueGene/P and supercooled glass dynamics of a 1 billion particles system

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q417877)