in.run
775e8f3cc8f5lammm-master-deprecated

in.run
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			# 3d Lennard-Jones melt

			units metal
			atom_style atomic

			region box block 0 12 0 12 0 12
			boundary p p p
			create_box 3 box

			create_atoms 1 single 0 0 0 units box
			create_atoms 2 single 3 3 0 units box
			create_atoms 3 single 3 0 3 units box

			mass 1 1.0
			mass 2 1.0
			mass 3 1.0

			pair_style neuronet
			pair_coeff * * in.const.NN in.params.NN

			neighbor 0.3 bin

			compute 1 all pe
			variable pppp equal c_1
			fix 1 all nve
			fix 2 all print 1 "potential energy ${pppp}"
			dump 1 all custom 1 dump.out id xs ys zs fx fy fz
			run 1
			#run 2