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

Abstract

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.

21 pages, 3 figures, 2 tables and 6 algorithms

References in corpus (4)

• Inhomogeneous elastic response of silica glass
• Soft Sphere Packings at Finite Pressure but Unstable to Shear
• Basal Slip in Laves Phases: the Synchroshear Dislocation
• Atomistic Simulations of Basal Dislocations Interacting with Mg${}_{17}$Al${}_{12}$ Precipitates in Mg

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