in.ch4.nvt
ae926d0adea3efficient_neuronet

in.ch4.nvt
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			variable sname index ch4
			log ${sname}.nvt.log

			units electron
			newton on
			boundary f f f

			atom_style hybrid charge electron

			read_data data.${sname}

			pair_style eff/cut 10000.0
			pair_coeff * *

			communicate single vel yes

			thermo 100
			thermo_style custom step pe temp press

			timestep 0.001
			fix 1 all nvt/eff 300.0 300.0 0.1 drag 0.5

			# the custom dump includes the radii
			dump 1 all custom 1000 ${sname}.nvt.lammpstrj id type x y z spin radius
			dump 2 all xyz 1000 ${sname}.nvt.xyz

			run 100000