in.adamantane.min
ae926d0adea3efficient_neuronet

in.adamantane.min
View Options

			variable sname index adamantane
			log ${sname}.min.log

			units electron
			newton on
			#boundary p p p
			boundary f f f

			atom_style hybrid charge electron

			read_data data.${sname}

			pair_style eff/cut 500.0
			pair_coeff * *

			communicate single vel yes

			thermo 1
			thermo_style multi

			dump 1 all xyz 1 ${sname}.min.xyz
			dump 2 all custom 1 ${sname}.min.lammpstrj id type x y z radius fx fy fz rf

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

			undump 1
			undump 2