run.in.nvt
9a0e9670fb05lammps-icms

run.in.nvt
View Options

			# -- Init Section --

			include system.in.init

			# -- Atom Definition Section --

			#read_data system.data
			# (You must run the npt simulation first.)
			read_restart system_after_npt.rst

			# -- Settings Section --

			include system.in.settings

			# -- Run Section --


			timestep 2.0
			dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz

			thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
			thermo 100 # time interval for printing out "thermo" data

			fix 1 all nvt temp 500.0 500.0 100.0

			# Temperature = 500 degrees

			run 100000

			write_restart system_after_nvt.rst