Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS

We present a guide to compute the phase-boundaries of classical systems using dynamic Clausius–Clapeyron integration (dCCI) method within LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage dCCI is because it provides coexistence curves spanning wide range thermodynamic states relatively short single non-equilibrium simulations. describe state-of-the-art free-energy methods that allow us Gibbs in interval pressure and/or temperature. details, discuss its implementation package and make available source code, scripts, as well auxiliary files. As an illustrative example, we determine phase diagram silicon pressures covering from 0 15 GPa temperatures low 400 K up liquid phase, order obtain boundaries triple point between diamond, β-Sn phases.