Key points are not available for this paper at this time.
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.
Guénolé et al. (Sat,) studied this question.