			This directory has an input script that illustrates how to use LAMMPS
			as an energy-evaluation engine in a Monte Carlo (MC) relaxation loop.
			It is just an illustration of how to do this for a toy 2d problem, but
			the script is fairly sophisticated in its use of variables, looping,
			and an if-the-else statement which applies the Boltzmann factor to
			accept or reject a trial atomic-displacement move.

			The script sets up a perfect 2d hex lattice, then perturbs all
			the atom positions to "disorder" the system. It then
			loops in the following manner:

			pick a random atom and displace it to a random new position
			evaluate the change in energy of the system due to
			the single-atom displacement
			accept or reject the trial move
			if accepted, continue to the next iteration
			if rejected, restore the atom to its original position
			before continuing to the next iteration

			The 6 variables at the top of the input script can be adjusted
			to play with various MC parameters.

			When the script is finished, statistics about the MC procedure
			are printed.

			Dump file snapshots or images or a movie of the MC relaxation can be
			produced by uncommenting the appropriate dump lines in the script.

			At some point, we will add a Python script to the python/examples
			directory that performs the same operation as this script. It will
			invoke LAMMPS as a library and use Python to implement the MC
			accept/reject logic more cleanly than the LAMMPS input script can do
			it.

lammps/examples/MC/README
a466230f4a9elammm-devel

README
View Options