2019/08/31 by Julien Guénolé, Wolfram G. Nöhring, Aviral Vaid +4 · 1 citation
Physics and Astronomy · #physics.comp-ph #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.commatsci.2020.109584
published as Computational Materials Science 175 (2020), 109584 · 21 pages, 3 figures, 2 tables and 6 algorithms
arxiv created 2020/01/30 · arxiv updated 2020/03/05
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.