K. Nishimura1, N. Miyazaki2
CMES-Computer Modeling in Engineering & Sciences, Vol.2, No.2, pp. 143-154, 2001, DOI:10.3970/cmes.2001.002.143
Abstract In this paper, we present a classical molecular dynamics algorithm and its implementation on Cray C90 and Fujitsu VPP700. The characters of this algorithm consist in a grid based on the block division of the atomic system and a neighbor list based on the use of a short range potential. The computer program is used for large scale simulations on a Cray C90 and a 32-node VPP700, and measurements of computational performance are reported. Then, we examine the interaction between a crack propagating and a tilt grain boundary under uniaxial tension using this computer program. The Johnson potential for α-Fe… More >
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