Nuclear engineering

Physics

Energy (signal processing)

Relaxation (psychology)

Statistical physics

Energy minimization

Engineering

Inertial frame of reference

Computational chemistry

Minification

Psychology

Chemistry

Materials science

Programming language

Computer science

Molecular dynamics

Quantum mechanics

Computational science

Classical mechanics

Social psychology

Computational Materials Science

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.

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