in.lishock
ae926d0adea3efficient_neuronet

in.lishock
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			variable sname index lishock

			units electron
			newton on
			boundary s p p

			atom_style hybrid charge electron

			read_data data.${sname}
			#read_restart ${sname}.nve.restart1

			pair_style eff/cut 12.528
			pair_coeff * *

			communicate single vel yes

			timestep 0.005

			fix 1 all nve/eff

			thermo 1000
			thermo_style custom step etotal temp press

			restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2
			compute peatom all pe/atom
			compute keatom all ke/atom/eff
			dump 1 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin radius vx vy vz vr c_keatom c_peatom

			run 1500000

			unfix 1
			undump 1