in.bucky-swcnt-airebo-omp
96b6ca6bb227efficient_neuronet

in.bucky-swcnt-airebo-omp
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			# stick a buckyball into a nanotube
			units metal
			dimension 3
			boundary f f f
			atom_style atomic
			newton on

			processors * * 1

			# read topology
			read_data data.bucky-swcnt

			pair_style airebo/omp 3.0

			pair_coeff * * CH.airebo C C

			neighbor 5.0 bin
			neigh_modify delay 0 every 1 check yes

			timestep 0.001

			# we only move some atoms.
			group mobile type 1

			# have balls bounce off the walls
			fix walls mobile wall/reflect xlo ylo zlo xhi yhi zhi

			velocity mobile create 303.0 46659 mom yes rot yes dist gaussian

			# take some potential energy out of the system
			#minimize 1.0e-4 1.0e-6 100 1000

			reset_timestep 0

			fix integrate mobile nve/limit 0.1
			fix thermostat mobile langevin 300.0 300.0 1.0 234624

			# IMD setup.
			#fix comm all imd 6789 unwrap on trate 10

			# temperature is based on mobile atoms only
			compute mobtemp mobile temp
			thermo_style custom step pe ke evdwl emol c_mobtemp tpcpu spcpu
			thermo 100
			thermo_modify norm yes
			thermo_modify temp mobtemp

			run 1000