Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

Massively-Parallel Molecular Dynamics Simulation of Clathrate Hydrates on Blue Gene Platforms

Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of sev...

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Bibliographic Details
Main Author: Niall J. English
Format: Article
Language:English
Published: MDPI AG 2013-06-01
Series:Energies
Subjects:
hydrate
Blue Gene
molecular dynamics
Online Access:http://www.mdpi.com/1996-1073/6/6/3072
Description
Summary:Massively-parallel classical equilibrium molecular dynamics (MD) simulations have been performed to investigate the computational performance of the Simple Point Charge (SPC) model and single-particle model of Molinero et al. applied to simulation of methane hydrates, using systems consisting of several million particles, on a variety of Blue Gene/L, P and Q platforms. It was found that the newer Blue Gene/Q platform offers attractive performance for massively-parallel simulation.
ISSN:1996-1073

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