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Acceleration of coarse grain molecular dynamics on GPU architectures

Authors

  • Ardita Shkurti,

    1. Department of Control and Computer Engineering, Politecnico di Torino, Torino, Italy C.so Duca degli Abruzzi 24, Turin 10129, Italy
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  • Mario Orsi,

    1. The School of Engineering and Materials Science, Queen Mary, University of London, Mile End Road, London E1 4NS, United Kingdom
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  • Enrico Macii,

    Corresponding author
    1. Department of Control and Computer Engineering, Politecnico di Torino, Torino, Italy C.so Duca degli Abruzzi 24, Turin 10129, Italy
    • Department of Control and Computer Engineering, Politecnico di Torino, Torino, Italy C.so Duca degli Abruzzi 24, Turin 10129, Italy
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  • Elisa Ficarra,

    1. Department of Control and Computer Engineering, Politecnico di Torino, Torino, Italy C.so Duca degli Abruzzi 24, Turin 10129, Italy
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  • Andrea Acquaviva

    1. Department of Control and Computer Engineering, Politecnico di Torino, Torino, Italy C.so Duca degli Abruzzi 24, Turin 10129, Italy
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Abstract

Coarse grain (CG) molecular models have been proposed to simulate complex systems with lower computational overheads and longer timescales with respect to atomistic level models. However, their acceleration on parallel architectures such as graphic processing units (GPUs) presents original challenges that must be carefully evaluated. The objective of this work is to characterize the impact of CG model features on parallel simulation performance. To achieve this, we implemented a GPU-accelerated version of a CG molecular dynamics simulator, to which we applied specific optimizations for CG models, such as dedicated data structures to handle different bead type interactions, obtaining a maximum speed-up of equation image on the NVIDIA GTX480 GPU with Fermi architecture. We provide a complete characterization and evaluation of algorithmic and simulated system features of CG models impacting the achievable speed-up and accuracy of results, using three different GPU architectures as case studies. © 2012 Wiley Periodicals, Inc.

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