Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS

In atomistic simulations, pseudo-dynamics relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or conjugate gradient. Here, an improved version of the fast inertial relaxation engine (FIRE) and its im...

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Published inarXiv.org
Main Authors Guénolé, Julien, Nöhring, Wolfram G, Vaid, Aviral, Houllé, Frédéric, Xie, Zhuocheng, Prakash, Aruna, Bitzek, Erik
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 30.01.2020
Subjects
Algorithms
Computer simulation
Descent
Energy conservation
Open source software
Optimization
Physics - Computational Physics
Physics - Materials Science
Source code
Time integration
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ISSN2331-8422
DOI10.48550/arxiv.1908.02038

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Summary:In atomistic simulations, pseudo-dynamics relaxation schemes often exhibit better performance and accuracy in finding local minima than line-search-based descent algorithms like steepest descent or conjugate gradient. Here, an improved version of the fast inertial relaxation engine (FIRE) and its implementation within the open-source code LAMMPS is presented. It is shown that the correct choice of time integration scheme and minimization parameters is crucial for performance.
Bibliography:SourceType-Working Papers-1
ObjectType-Working Paper/Pre-Print-1
content type line 50
ISSN:2331-8422
DOI:10.48550/arxiv.1908.02038