in.adamantane.nvt
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			variable sname index adamantane

			units electron
			newton on
			boundary f f f

			atom_style hybrid charge electron

			read_data data.${sname}

			pair_style eff/cut 500.0
			pair_coeff * *

			log ${sname}.min.log

			communicate single vel yes

			thermo 100
			thermo_style custom step etotal pe ke press vol temp

			min_style cg
			min_modify line quadratic
			minimize 0 1.0e-5 10000 100000

			velocity all create 300.0 4928459 rot yes dist gaussian

			reset_timestep 0
			log ${sname}.nvt.log

			timestep 0.001
			fix 1 all nvt/eff 300.0 300.0 1.0 chain yes
			compute eff_temp all temp/eff
			thermo_style custom step etotal pe ke press vol temp c_eff_temp
			dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin radius vx vy vz vr

			run 1000000

			unfix 1
			undump 1

lammps/examples/USER/eff/Auger-Adamantane/in.adamantane.nvtae926d0adea3lammm-master