A Graphics Processing Unit Implementation of Coulomb Interaction in Molecular Dynamics

• Published in: Journal of chemical theory and computation Vol. 6; no. 10; pp. 3058 - 3065
• Main Authors: Jha, Prateek K, Sknepnek, Rastko, Guerrero-García, Guillermo Iván, Olvera de la Cruz, Monica
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.10.2010
• Subjects: Statistical Mechanics
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct100365c

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.