Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS
Résumé
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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Guenole20CMS_fire-lammps_Bitzek_Prakash_Noehring.pdf (5.37 Mo)
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