Computational challenges in nanoparticle partition function calculation

  • Authors:

  • Eric Jankowski

  • Affiliations:

  • University of Michigan, Ann Arbor, MI

  • Venue:
  • Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment: Bridging from the eXtreme to the campus and beyond
  • Year:
  • 2012

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Abstract

Bottom-up building block assembly is a useful technique for determining thermodynamically stable configurations of certain physical particles. This paper provides a description of the computational bottlenecks encountered when generating large configurations of particles. We identify two components; cluster pairing and shape matching, that dominate the run time. We present scaling data for a simple example particle and discuss opportunities for enhancing implementations of bottom-up building block assembly for studying larger or more complex systems.