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Massively parallelized replica-exchange simulations of polymers on GPUs

Jonathan Gross, Wolfhard Janke, Michael Bachmann
Soft Matter Systems Research Group, Institut fur Festkorperphysik (IFF-2) and Institute for Advanced Simulation (IAS-2), Forschungszentrum Julich, D-52425 Julich, Germany
Comp. Phys. Commun. 182, 1638-1644 (2011), arXiv:1107.3490v1 [physics.comp-ph] (18 Jul 2011)

@article{gross2011massively,

   title={Massively parallelized replica-exchange simulations of polymers on GPUs},

   author={Gross, J. and Janke, W. and Bachmann, M.},

   journal={Computer Physics Communications},

   year={2011},

   publisher={Elsevier},

   archivePrefix={"arXiv"},

   eprint={1107.3490},

   primaryClass={"physics.comp-ph"},

   keywords={Physics – Computational Physics, Condensed Matter – Statistical Mechanics, Quantitative Biology – Biomolecules}

}

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We discuss the advantages of parallelization by multithreading on graphics processing units (GPUs) for parallel tempering Monte Carlo computer simulations of an exemplified bead-spring model for homopolymers. Since the sampling of a large ensemble of conformations is a prerequisite for the precise estimation of statistical quantities such as typical indicators for conformational transitions like the peak structure of the specific heat, the advantage of a strong increase in performance of Monte Carlo simulations cannot be overestimated. Employing multithreading and utilizing the massive power of the large number of cores on GPUs, being available in modern but standard graphics cards, we find a rapid increase in efficiency when porting parts of the code from the central processing unit (CPU) to the GPU.
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