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

J Chem Theory Comput. 2010 Oct 12;6(10):3058-65. doi: 10.1021/ct100365c.

Authors

Prateek K Jha¹, Rastko Sknepnek¹, Guillermo Iván Guerrero-García¹, Monica Olvera de la Cruz¹

Affiliation

¹ Department of Chemical and Biological Engineering, Department of Materials Science and Engineering, and Department of Chemistry, Northwestern University, Evanston Illinois 60201.

PMID: 26616769
DOI: 10.1021/ct100365c

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.