in.lammps
4badd69f3ea5efficient_neuronet

in.lammps
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			# LAMMPS input for coupling MD/Quantum

			units metal
			dimension 3
			atom_style atomic
			atom_modify sort 0 0.0

			lattice diamond 5.43
			region box block 0 1 0 1 0 1
			create_box 1 box
			create_atoms 1 box
			mass 1 28.08

			velocity all create 300.0 87293 loop geom

			fix 1 all nve
			fix 2 all external

			dump 1 all custom 1 dump.md id type x y z fx fy fz
			thermo 1