in.adamantane_ionized.nvt
ae926d0adea3lammps-icms

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

			units electron
			newton on
			boundary f f f

			atom_style hybrid charge electron

			read_data data.${sname}

			pair_style eff/cut 100.0 limit no
			pair_coeff * *

			communicate single vel yes

			thermo 1000
			thermo_style custom step pe temp press

			# Minimization

			#min_style cg
			#dump 1 all xyz 100 ${sname}.min.xyz
			#dump 2 all custom 100 ${sname}.min.lammpstrj id type x y z spin radius
			#min_modify line quadratic
			#minimize 0.0 1.0e-5 4000 10000

			#undump 1
			#undump 2

			restart timestep

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

			# NVE
			reset_timestep 0
			timestep 0.001

			fix 1 all nvt/eff 300.0 300.0 0.1 drag 0.2
			#dump 1 all xyz 1000 ${sname}.nvt.xyz
			dump 2 all custom 1000 ${sname}.nvt.lammpstrj id type x y z spin radius
			restart 1000 ${sname}.nvt.restart1 ${sname}.nvt.restart2

			run 200000

			unfix 1
			#undump 1
			undump 2