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GPU implementation of the Rosenbluth generation method for static Monte Carlo simulations

Yachong Guo, Vladimir A. Baulin
Departament d’Enginyeria Quimica, Universitat Rovira i Virgili 26 Av. dels Paisos Catalans, 43007 Tarragona, Spain
arXiv:1704.04381 [physics.comp-ph], (14 Apr 2017)

@article{guo2017implementation,

   title={GPU implementation of the Rosenbluth generation method for static Monte Carlo simulations},

   author={Guo, Yachong and Baulin, Vladimir A.},

   year={2017},

   month={apr},

   archivePrefix={"arXiv"},

   primaryClass={physics.comp-ph},

   doi={10.1016/j.cpc.2017.03.006}

}

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We present parallel version of Rosenbluth Self-Avoiding Walk generation method implemented on Graphics Processing Units (GPUs) using CUDA libraries. The method scales almost linearly with the number of CUDA cores and the method efficiency has only hardware limitations. The method is introduced in two realizations: on a cubic lattice and in real space. We find a good agreement between serial and parallel implementations and consistent results between lattice and real space realizations of the method for linear chain statistics. The developed GPU implementations of Rosenbluth algorithm can be used in Monte Carlo simulations and other computational methods that require large sampling of molecules conformations.
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