Publication Date

4-15-2018

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

Report Number

IS-J 9610

DOI

10.1016/j.jcp.2018.01.015

Journal Title

Journal of Computational Physics

Volume Number

359

First Page

352

Last Page

360

Abstract

We present an implementation of EAM and FS interatomic potentials, which are widely used in simulating metallic systems, in HOOMD-blue, a software designed to perform classical molecular dynamics simulations using GPU accelerations. We first discuss the details of our implementation and then report extensive benchmark tests. We demonstrate that single-precision floating point operations efficiently implemented on GPUs can produce sufficient accuracy when compared against double-precision codes, as demonstrated in test simulations of calculations of the glass-transition temperature of Cu64.5Zr35.5, and pair correlation function of liquid Ni3Al. Our code scales well with the size of the simulating system on NVIDIA Tesla M40 and P100 GPUs. Compared with another popular software LAMMPS running on 32 cores of AMD Opteron 6220 processors, the GPU/CPU performance ratio can reach as high as 4.6. The source code can be accessed through the HOOMD-blue web page for free by any interested user.

Language

en

Department of Energy Subject Categories

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Monday, April 15, 2019

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