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Title: Massively parallel Monte Carlo for many-particle simulations on GPUs

Current trends in parallel processors call for the design of efficient massively parallel algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of thermodynamic ensembles of particles have received little attention because of the inherent serial nature of the statistical sampling. In this paper, we present a massively parallel method that obeys detailed balance and implement it for a system of hard disks on the GPU. We reproduce results of serial high-precision Monte Carlo runs to verify the method. This is a good test case because the hard disk equation of state over the range where the liquid transforms into the solid is particularly sensitive to small deviations away from the balance conditions. On a Tesla K20, our GPU implementation executes over one billion trial moves per second, which is 148 times faster than on a single Intel Xeon E5540 CPU core, enables 27 times better performance per dollar, and cuts energy usage by a factor of 13. With this improved performance we are able to calculate the equation of state for systems of up to one million hard disks. These large system sizes are required in order to probe the nature of the melting transition, which has beenmore » debated for the last forty years. In this paper we present the details of our computational method, and discuss the thermodynamics of hard disks separately in a companion paper.« less
Authors:
;  [1] ;  [2] ;  [1] ;  [1] ;  [3]
  1. Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)
  2. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109 (United States)
  3. (United States)
Publication Date:
OSTI Identifier:
22230824
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 254; Other Information: Copyright (c) 2013 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:
97 MATHEMATICAL METHODS AND COMPUTING; ACCURACY; ALGORITHMS; COMPUTERIZED SIMULATION; EQUATIONS OF STATE; LIQUIDS; MAGNETIC DISKS; MELTING; MONTE CARLO METHOD; PERFORMANCE; THERMODYNAMICS