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

•An improved version of the FIRE algorithm is now implemented in LAMMPS.•The widely used FIRE algorithm requires a symplectic time integration scheme.•Default parameters are recommended to ensure optimal performance.•Its application is shown and discussed using multiple examples from materials scien...

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Bibliographic Details
Published inComputational materials science Vol. 175; p. 109584
Main Authors Guénolé, Julien, Nöhring, Wolfram G., Vaid, Aviral, Houllé, Frédéric, Xie, Zhuocheng, Prakash, Aruna, Bitzek, Erik
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.04.2020
Elsevier
Subjects
Atomistic simulation
Computer Science
fire
imd
lammps
Physics
Pseudo-dynamics
Relaxation
Atomistic simulation
Relaxation
imd
fire
Pseudo-dynamics
lammps
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Summary:•An improved version of the FIRE algorithm is now implemented in LAMMPS.•The widely used FIRE algorithm requires a symplectic time integration scheme.•Default parameters are recommended to ensure optimal performance.•Its application is shown and discussed using multiple examples from materials science. In atomistic simulations, pseudo-dynamical 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 atomistic simulation code lammps is presented. It is shown that the correct choice of time integration scheme and minimization parameters is crucial for the performance of fire.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2020.109584