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CCGRID
2009
IEEE

The Grid Enablement and Sustainable Simulation of Multiscale Physics Applications

9 years 7 months ago
The Grid Enablement and Sustainable Simulation of Multiscale Physics Applications
The understanding of H diffusion in materials is pivotal to designing suitable processes. Though a nudged elastic band (NEB)+molecular dynamics (MD)/quantum mechanics (QM) algorithm has been developed to simulate H diffusion in materials by our group, it is often not computationally feasible for large-scale models on a conventional single system. We thus gridify the NEB+MD/QM algorithm on the top of an integrated framework developed by our group. A two days simulation on H diffusion in alumina has been successfully carried out over a Trans-Pacific Grid infrastructure consisting of supercomputers provided by TeraGrid and AIST. In this paper, we describe the NEB+MD/QM algorithm, briefly introduce the framework middleware, present the grid enablement work, and report the techniques to achieve fault-tolerance and load-balance for sustainable simulation. We believe our experience is of benefit to both middleware developers and application users. 1 Introudction Alumina exhibits a rema...
Yingwen Song, Yoshio Tanaka, Hiroshi Takemiya, Aii
Added 02 Sep 2010
Updated 02 Sep 2010
Type Conference
Year 2009
Where CCGRID
Authors Yingwen Song, Yoshio Tanaka, Hiroshi Takemiya, Aiichiro Nakano, Shuji Ogata, Satoshi Sekiguchi
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