Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Computational Materials Science Année : 2020

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

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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.
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hal-02505467 , version 1 (03-12-2020)

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Julien Guénolé, Wolfram Nöhring, Aviral Vaid, Frédéric Houllé, Zhuocheng Xie, et al.. Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS. Computational Materials Science, 2020, 175, pp.109584. ⟨10.1016/j.commatsci.2020.109584⟩. ⟨hal-02505467⟩
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