in.FC
70128bfb92acefficient_neuronet

in.FC
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			# REAX potential for Nitroamines system
			# .....

			dimension 3
			boundary p p p
			units real

			atom_style charge
			read_data data.FC

			pair_style reax/c NULL
			pair_coeff * * ffield.reax.FC C F
			neighbor 2. bin
			neigh_modify every 10 delay 0 check no
			fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c

			# should equilibrate much longer in practice

			fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0
			timestep 0.2
			thermo_style custom step temp epair etotal press
			thermo 1
			dump 4 all xyz 5000 dumpnpt.xyz
			run 10

			unfix 1

			fix 1 all nvt temp 100.0 100.0 100.0
			thermo_style custom step temp epair etotal press
			timestep 0.2

			#dump 5 all xyz 5000 dumpnvt.xyz
			#dump 6 all custom 5000 dumpidtype.dat id type x y z

			run 10