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The Grid Enablement and Sustainable Simulation of Multiscale Physics Applications

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6 Author(s)
Song, Y. ; Nat. Inst. of Adv. Ind. Sci. & Technol., Tsukuba ; Tanaka, Y. ; Takemiya, H. ; Nakano, Aiichiro
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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.

Published in:

Cluster Computing and the Grid, 2009. CCGRID '09. 9th IEEE/ACM International Symposium on

Date of Conference:

18-21 May 2009