From MD point of view, attainment of such as equilibrium state requires fulfillment of two major criteria, 1, achieving energy stabilization under a certain temperature. 2, obtaining the minimum initial stress for the PBC box. Hope it helps.
Dear lammps users:
I have encounter a problem that is how to judge the system has attained the equilibrium,in other words,have the simulation run enough steps? In the textbook Flyvbjerg-Peterson has given a block-averaging algorithm to judge whether the simulation has run enough steps to attain equilibrium.But I think it’s a qualitative description rather than a quatitative description. Is there any better method?
By the way,if a precise method was given,the relax time could be meticulously worked out,am I right?
My simulation is confined in small-scale atomic simulation.Thanks in advance.
Material Science And Engineering Department
Xi’An Technological University