run.in.nvt
12150ffa7397lammm-devel

run.in.nvt
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			# -- Init Section --

			include system.in.init

			# -- Atom Definition Section --

			# I you want to be careful, you can minimize the system first.
			# (Try using "run.in.min" and uncomment the line below)
			# read_data system_after_min.data

			read_data system.data

			# -- Settings Section --

			include system.in.settings

			# -- Run Section --


			timestep 0.008
			dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz

			# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
			# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)

			fix fxlan all langevin 0.4 0.4 1.0 48279
			fix fxnve all nve

			# Notes:
			# The temperature is in reduced units and is set to 0.4.
			# The inverse-damping-rate "damp" (which has units of time) is set to 1.0.
			# (See http://lammps.sandia.gov/doc/fix_langevin.html)


			thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
			thermo_modify norm no #(report total energy not energy / num_atoms)
			thermo 500 #(time interval for printing out "thermo" data)

			restart 10000000 restart_nvt

			run 1000000

			write_data system_after_nvt.data