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Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: AGPU-accelerated molecular dynamics software

TitleImplementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: AGPU-accelerated molecular dynamics software
Publication TypeJournal Article
Year of Publication2018
AuthorsYang, L, Zhang, F, Wang, CZ, Ho, KM, Travesset, A
JournalJournal of Computational Physics
Volume359
Pagination352-360
Date Published04
Type of ArticleArticle
ISBN Number0021-9991
Accession NumberWOS:000427396200018
KeywordsComputer Science, Cu-Zr, Embedded atom method, embedded-atom method, glass formation, GPU computing, liquid, mechanical-properties, Metallic system, Molecular dynamics, physics, simulation, simulations, transition
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 g(r) 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. Published by Elsevier Inc.

DOI10.1016/j.jcp.2018.01.015
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Structures and Dynamics

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Exploratory Theory

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Bioinspried Materials and LDRD