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

Handle URI:
http://hdl.handle.net/10754/562139
Title:
Molecular dynamics beyonds the limits: Massive scaling on 72 racks of a BlueGene/P and supercooled glass dynamics of a 1 billion particles system
Authors:
Allsopp, Nicholas; Ruocco, Giancarlo; Fratalocchi, Andrea ( 0000-0001-6769-4439 )
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.
KAUST Department:
Applied Mathematics and Computational Science Program; Electrical Engineering Program; PRIMALIGHT Research Group; KAUST Supercomputing Laboratory (KSL); Core Labs; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division
Publisher:
Elsevier
Journal:
Journal of Computational Physics
Issue Date:
Apr-2012
DOI:
10.1016/j.jcp.2012.01.019
ARXIV:
arXiv:1105.5613
Type:
Article
ISSN:
00219991
Additional Links:
http://arxiv.org/abs/arXiv:1105.5613v1
Appears in Collections:
Articles; Applied Mathematics and Computational Science Program; KAUST Supercomputing Laboratory (KSL); PRIMALIGHT Research Group; Electrical Engineering Program; Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorAllsopp, Nicholasen
dc.contributor.authorRuocco, Giancarloen
dc.contributor.authorFratalocchi, Andreaen
dc.date.accessioned2015-08-03T09:45:42Zen
dc.date.available2015-08-03T09:45:42Zen
dc.date.issued2012-04en
dc.identifier.issn00219991en
dc.identifier.doi10.1016/j.jcp.2012.01.019en
dc.identifier.urihttp://hdl.handle.net/10754/562139en
dc.description.abstractWe 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.en
dc.publisherElsevieren
dc.relation.urlhttp://arxiv.org/abs/arXiv:1105.5613v1en
dc.subjectLarge scale parallel computingen
dc.subjectMolecular dynamicsen
dc.subjectSupercooled liquidsen
dc.subjectThermodynamics of glassesen
dc.titleMolecular dynamics beyonds the limits: Massive scaling on 72 racks of a BlueGene/P and supercooled glass dynamics of a 1 billion particles systemen
dc.typeArticleen
dc.contributor.departmentApplied Mathematics and Computational Science Programen
dc.contributor.departmentElectrical Engineering Programen
dc.contributor.departmentPRIMALIGHT Research Groupen
dc.contributor.departmentKAUST Supercomputing Laboratory (KSL)en
dc.contributor.departmentCore Labsen
dc.contributor.departmentComputer, Electrical and Mathematical Sciences and Engineering (CEMSE) Divisionen
dc.identifier.journalJournal of Computational Physicsen
dc.contributor.institutionDept. of Physics, Sapienza University of Rome, P. le A. Moro 2, 00184 Rome, Italyen
dc.identifier.arxividarXiv:1105.5613en
kaust.authorAllsopp, Nicholasen
kaust.authorFratalocchi, Andreaen
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