A Parallel Algorithm for Nonequilibrium Molecular Dynamics Simulation of Shear Flow on Distributed Memory Machines |
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Authors: | David P. Hansen Denis J. Evans |
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Affiliation: | Research School of Chemistry, Australian National University , Canberra, A. C. T. 0200, Australia |
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Abstract: | Abstract An algorithm is described which allows Nonequilibrium Molecular Dynamics (NEMD) simulations of a fluid undergoing planar Couette flow (shear flow) to be carried out on a distributed memory parallel processor using a (spatial) domain decomposition technique. Unlike previous algorithms, this algorithm uses a co-moving, or Lagrangian, simulation box. Also, the shape of the simulation box changes throughout the course of the simulation. The algorithm, which can be used for two or three dimensional systems, has been tested on a Fujitsu AP1000 Parallel computer with 128 processors. |
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Keywords: | Shearflow NEMD distributed memory |
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