An improved FIRE minimizer (fire 2.0) with half-step backtracking and symplectic integration is implemented in LAMMPS and shown to outperform standard FIRE and conjugate gradient on eight materials science benchmarks.
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Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS
An improved FIRE minimizer (fire 2.0) with half-step backtracking and symplectic integration is implemented in LAMMPS and shown to outperform standard FIRE and conjugate gradient on eight materials science benchmarks.