Parallelisation of nonequilibrium molecular dynamics code for polymer melts using OpenMP

  • Authors:

  • Zhongwu Zhou;B. D. Todd;Peter J. Daivis

  • Affiliations:

  • Centre for Molecular Simulation, Swinburne University of Technology, Hawthorn, Vic., Australia;Centre for Molecular Simulation, Swinburne University of Technology, Hawthorn, Vic., Australia;Dept. of Applied Physics, RMIT University, Melbourne, Vic., Australia

  • Venue:
  • ICCS'03 Proceedings of the 2003 international conference on Computational science: PartIII
  • Year:
  • 2003

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Abstract

The parallelisation of a sequential nonequilibrium molecular dynamics (NEMD) code for simulating polymer melts is presented. The issues impacting the efficiency of the parallel executable are probed. Various techniques, such as loop interchange, loop fusion and code restructure, have been applied to the incremental OpenMP parallelisation. Significant performance improvement and speed up are achieved for large sized systems when the parallelized code is compared to the existing sequential code. The parallelised code has successfully been applied to simulate the shear rheology of a polymer melt system.