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Title: Hybrid asynchronous algorithm for parallel kinetic Monte Carlo simulations of thin film growth

Abstract

We have generalized and implemented the hybrid asynchronous algorithm, originally proposed for parallel simulations of the spin-flip Ising model, in order to carry out parallel kinetic Monte Carlo (KMC) simulations. The parallel performance has been tested using a simple model of thin-film growth in both 1D and 2D. We also briefly describe how the data collection must be modified as compared to the case of the spin-flip Ising model in order to carry out rigorous data collection. Due to the presence of a wide range of rates in the simulations, this algorithm turns out to be very inefficient. The poor parallel performance results from three factors: (1) the high probability of selecting a Metropolis Monte Carlo (MMC) move (2) the low acceptance probability of boundary moves and (3) the high cost of communications which is required before every MMC move. We also find that the parallel efficiency in two dimensions is lower than in one-dimension due to the higher probability of selecting an MMC attempt, suggesting that this algorithm may not be suitable for KMC simulations of two-dimensional thin-film growth.

Authors:
 [1];  [2]
  1. Department of Physics and Astronomy, University of Toledo, McMaster Hall, Mailstop 111, 2801 W. Bancroft Street, Toledo, OH 43606 (United States)
  2. Department of Physics and Astronomy, University of Toledo, McMaster Hall, Mailstop 111, 2801 W. Bancroft Street, Toledo, OH 43606 (United States). E-mail: jamar@physics.utoledo.edu
Publication Date:
OSTI Identifier:
20767029
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 212; Journal Issue: 1; Other Information: DOI: 10.1016/j.jcp.2005.07.005; PII: S0021-9991(05)00322-0; Copyright (c) 2005 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; COMPUTERIZED SIMULATION; CRYSTAL GROWTH; ISING MODEL; MONTE CARLO METHOD; PROBABILITY; SPIN FLIP; THIN FILMS; TWO-DIMENSIONAL CALCULATIONS

Citation Formats

Shim, Yunsic, and Amar, Jacques G. Hybrid asynchronous algorithm for parallel kinetic Monte Carlo simulations of thin film growth. United States: N. p., 2006. Web. doi:10.1016/j.jcp.2005.07.005.
Shim, Yunsic, & Amar, Jacques G. Hybrid asynchronous algorithm for parallel kinetic Monte Carlo simulations of thin film growth. United States. doi:10.1016/j.jcp.2005.07.005.
Shim, Yunsic, and Amar, Jacques G. Fri . "Hybrid asynchronous algorithm for parallel kinetic Monte Carlo simulations of thin film growth". United States. doi:10.1016/j.jcp.2005.07.005.
@article{osti_20767029,
title = {Hybrid asynchronous algorithm for parallel kinetic Monte Carlo simulations of thin film growth},
author = {Shim, Yunsic and Amar, Jacques G.},
abstractNote = {We have generalized and implemented the hybrid asynchronous algorithm, originally proposed for parallel simulations of the spin-flip Ising model, in order to carry out parallel kinetic Monte Carlo (KMC) simulations. The parallel performance has been tested using a simple model of thin-film growth in both 1D and 2D. We also briefly describe how the data collection must be modified as compared to the case of the spin-flip Ising model in order to carry out rigorous data collection. Due to the presence of a wide range of rates in the simulations, this algorithm turns out to be very inefficient. The poor parallel performance results from three factors: (1) the high probability of selecting a Metropolis Monte Carlo (MMC) move (2) the low acceptance probability of boundary moves and (3) the high cost of communications which is required before every MMC move. We also find that the parallel efficiency in two dimensions is lower than in one-dimension due to the higher probability of selecting an MMC attempt, suggesting that this algorithm may not be suitable for KMC simulations of two-dimensional thin-film growth.},
doi = {10.1016/j.jcp.2005.07.005},
journal = {Journal of Computational Physics},
number = 1,
volume = 212,
place = {United States},
year = {Fri Feb 10 00:00:00 EST 2006},
month = {Fri Feb 10 00:00:00 EST 2006}
}
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