in.Li-dendritic.nvt
576c6315c7f1efficient_neuronet

in.Li-dendritic.nvt
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			variable sname index Li-dendritic
			log ${sname}.min.log

			units electron
			newton on
			boundary p p p

			atom_style electron

			read_data data.${sname}
			#read_restart ${sname}.min.restart

			pair_style eff/cut 50.112
			pair_coeff * *

			comm_modify vel yes

			compute effTemp all temp/eff
			compute effPress all pressure effTemp

			thermo 10
			thermo_style custom step pe temp press
			thermo_modify temp effTemp press effPress

			print "Starting minimizer"
			min_style cg

			compute 1 all property/atom spin eradius
			#dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q c_1[1] c_1[2]
			#dump 2 all xyz 100 ${sname}.min.xyz
			min_modify line quadratic dmax 0.05
			minimize 0 1.0e-7 1000 2000

			write_restart ${sname}.min.restart

			#undump 1
			#undump 2

			# NVT
			reset_timestep 0
			timestep 0.005

			print "Starting nvt"
			fix 1 all nvt/eff temp 300.0 300.0 0.1
			dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2]
			dump 2 all xyz 100 ${sname}.nvt.xyz
			restart 100 ${sname}.nvt.restart1 ${sname}.nvt.restart2

			run 10000

			undump 1
			undump 2