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

doi:10.1021/ct100365c

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

42 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 (∼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 language	English (US)
Pages (from-to)	3058-3065
Number of pages	8
Journal	Journal of Chemical Theory and Computation
Volume	6
Issue number	10
DOIs	https://doi.org/10.1021/ct100365c
State	Published - Oct 12 2010

ASJC Scopus subject areas

Computer Science Applications
Physical and Theoretical Chemistry

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10.1021/ct100365c

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AU - Olvera De La Cruz, Monica

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A graphics processing unit implementation of coulomb interaction in molecular dynamics

Abstract

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