GPU implementations of the bond fluctuation model

  • Authors:

  • S. Nedelcu;M. Werner;M. Lang;J. -U. Sommer

  • Affiliations:

  • Leibniz-Institut fuer Polymerforschung Dresden e.V., Hohe Strasse 6, D-01069 Dresden, Germany;Leibniz-Institut fuer Polymerforschung Dresden e.V., Hohe Strasse 6, D-01069 Dresden, Germany;Leibniz-Institut fuer Polymerforschung Dresden e.V., Hohe Strasse 6, D-01069 Dresden, Germany;Leibniz-Institut fuer Polymerforschung Dresden e.V., Hohe Strasse 6, D-01069 Dresden, Germany

  • Venue:
  • Journal of Computational Physics
  • Year:
  • 2012

Quantified Score

Hi-index 31.45

Visualization

Abstract

We present two parallel implementations of the bond fluctuation model on graphics processors that outperform by a factor of up to 50 times an equivalent implementation on single CPU processor. The first algorithm is a parallelized version of an accelerated MC method published earlier in [S. Nedelcu, J.-U. Sommer, Single chain dynamics in polymer networks: a Monte Carlo study, J. Chem. Phys. 130 (2009) 204902]. In this first algorithm we use the parallel domain decomposition technique to avoid monomer collisions. In contrast, in the second algorithm we associate each monomer with a parallel process, where all monomers in the system are attempted to move simultaneously. In both cases, only monomer moves that result in allowed bonds and preserve lattice occupancy are accepted. To validate the correctness of the GPU algorithms we simulated monodisperse polymer melts at monomer number density 0.5 and compared static and dynamical properties with standard CPU implementations. We found good agreement between the CPU and the GPU results, which demonstrates the equivalence of the serial and parallel implementations. The influence of higher monomer number density is discussed.