in.adamantane_ionized.nve
d0bbf3fb9785lammm-devel

in.adamantane_ionized.nve
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			variable sname index adamantane_ionized
			log ${sname}.nve.log

			units electron
			newton on
			boundary f f f

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 100.0
			pair_coeff * *

			comm_modify vel yes

			compute effTemp all temp/eff

			thermo 1000
			thermo_style custom step pe temp press
			thermo_modify temp effTemp

			# Minimization
			min_style cg
			dump 1 all xyz 500 ${sname}.min.xyz
			compute 1 all property/atom spin eradius erforce
			dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3]
			min_modify line quadratic
			minimize 0.0 1.0e-5 10000 100000

			undump 1
			undump 2

			#restart timestep

			# set velocities for nve
			#velocity all create 300.0 4928459 dist uniform

			# NVE
			timestep 0.001

			fix 1 all nve/eff
			dump 1 all xyz 1000 ${sname}.nve.xyz
			dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] fx fy fz c_1[3]
			#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2

			run 200000

			unfix 1
			undump 1
			undump 2