Collaborative simulation grid: multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan

Authors:
Hideaki Kikuchi;Rajiv K. Kalia;Aiichiro Nakano;Priya Vashishta;Hiroshi Iyetomi;Shuji Ogata;Takahisa Kouno;Fuyuki Shimojo;Kenji Tsuruta;Subhash Saini
Affiliations:
Louisiana State University;Louisiana State University and University of Southern California;Louisiana State University and University of Southern California;Louisiana State University and University of Southern California;Niigata University, Japan;Yamaguchi University, Japan;Yamaguchi University, Japan;Hiroshima University, Japan;Okayama University, Japan;IT Modeling and Simulation, NASA Ames Research Center
Venue:
Proceedings of the 2002 ACM/IEEE conference on Supercomputing
Year:
2002

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Abstract

A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation based on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress.