A graphics processing unit implementation of coulomb interaction in molecular dynamics

Prateek K. Jha, Rastko Sknepnek, Guillermo Iván Guerrero-García, Monica Olvera De La Cruz*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

We report a GPU implementation in HOOMD Blue of long-range electrostatic interactions based on the orientation-averaged Ewald sum scheme, introduced by Yakub and Ronchi (J. Chem. Phys. 2003, 119, 11556). The performance of the method is compared to an optimized CPU version of the traditional Ewald sum available in LAMMPS, in the molecular dynamics of electrolytes. Our GPU implementation is significantly faster than the CPU implementation of the Ewald method for small to a sizable number of particles (∼10 5 ). Thermodynamic and structural properties of monovalent and divalent hydrated salts in the bulk are calculated for a wide range of ionic concentrations. An excellent agreement between the two methods was found at the level of electrostatic energy, heat capacity, radial distribution functions, and integrated charge of the electrolytes.

Original languageEnglish (US)
Pages (from-to)3058-3065
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume6
Issue number10
DOIs
StatePublished - Oct 12 2010

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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