A parallel molecular dynamics algorithm for polycrystalline minerals

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Conference Proceeding

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In this paper, we have reported some preliminary work in the development of a parallel computing framework for large-scale molecular dynamics (MD) simulations of polycrystalline minerals. Our PCMD (PolyCrystalMolecularDynamics) algorithm uses the spatial decomposition approach and dynamic management of distributed linked cell list. It treats the long-range electrostatic interactions using Ewald sum. Performance tests conducted using up to 256 processors and a couple of millions of atoms have shown that the computation time per MD step remains under 20 seconds. The proposed framework will be used to perform simulations of more realistic and complex rheological (mechanical) properties of important Earth forming mineral phases under different conditions of stresses and temperatures.

Publication Source (Journal or Book title)

Proceedings of the 2005 International Conference on Modeling, Simulation and Visualization Methods, MSV'05

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