The Grid Enablement and Sustainable Simulation of Multiscale Physics Applications

Yingwen Song, Yoshio Tanaka, Hiroshi Takemiya, Aiichiro Nakano, Shuji Ogata, Satoshi Sekiguchi
2009 2009 9th IEEE/ACM International Symposium on Cluster Computing and the Grid  
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
more » ... as 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.
doi:10.1109/ccgrid.2009.33 dblp:conf/ccgrid/SongTTNOS09 fatcat:wv42loysmjewncpazqbp5jnbwu