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...

• Type: Conference
• Year: 2009
• Where: CCGRID
• Authors: Yingwen Song, Yoshio Tanaka, Hiroshi Takemiya, Aiichiro Nakano, Shuji Ogata, Satoshi Sekiguchi
• Keywords: Alumina, CCGRID 2009, Distributed And Parallel Computing, NEB+MD/QM Algorithm, Nudged Elastic Band