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Optimization of the kinetic activation-relaxation technique, an off-lattice and self-learning kinetic Monte-Carlo method
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Joly, Jean-François, Béland, Laurent Karim, Brommer, Peter, El-Mellouhi, Fedwa and Mousseau, N. (Normand) (2012) Optimization of the kinetic activation-relaxation technique, an off-lattice and self-learning kinetic Monte-Carlo method. Journal of Physics: Conference Series, Volume 341 (Number 1). Article number 012007. doi:10.1088/1742-6596/341/1/012007 ISSN 1742-6596.
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Official URL: http://dx.doi.org/10.1088/1742-6596/341/1/012007
Abstract
We present two major optimizations for the kinetic Activation-Relaxation Technique (k-ART), an off-lattice self-learning kinetic Monte Carlo (KMC) algorithm with on-the-fly event search THAT has been successfully applied to study a number of semiconducting and metallic systems. K-ART is parallelized in a non-trivial way: A master process uses several worker processes to perform independent event searches for possible events, while all bookkeeping and the actual simulation is performed by the master process. Depending on the complexity of the system studied, the parallelization scales well for tens to more than one hundred processes. For dealing with large systems, we present a near order 1 implementation. Techniques such as Verlet lists, cell decomposition and partial force calculations are implemented, and the CPU time per time step scales sublinearly with the number of particles, providing an efficient use of computational resources.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||
Journal or Publication Title: | Journal of Physics: Conference Series | ||||
Publisher: | Institute of Physics Publishing Ltd. | ||||
ISSN: | 1742-6596 | ||||
Official Date: | 2012 | ||||
Dates: |
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Volume: | Volume 341 | ||||
Number: | Number 1 | ||||
Article Number: | Article number 012007 | ||||
DOI: | 10.1088/1742-6596/341/1/012007 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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