A graphics processing unit implementation of Coulomb interaction in molecular dynamics

Prateek K. Jha, Rastko Sknepnek, Guillermo Ivan Guerrero-Garcia, Monica Olvera de la Cruz

    Research output: Contribution to journalArticlepeer-review

    31 Citations (Scopus)

    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 (similar to 105). 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
    Pages (from-to)3058-3065
    Number of pages8
    JournalJournal of Chemical Theory and Computation
    Volume6
    Issue number10
    DOIs
    Publication statusPublished - Oct 2010

    Keywords

    • FORCES
    • MONTE-CARLO
    • ELECTROSTATICS
    • COMPUTER-SIMULATION
    • COMPUTATION
    • FLUIDS
    • IONIC SYSTEMS
    • MODEL ELECTROLYTES
    • BOUNDARY-CONDITIONS

    Cite this