in.ch4_ionized.dynamics
ef3307c36988lammm-master-deprecated

in.ch4_ionized.dynamics
View Options

			variable sname index ch4_ionized
			log ${sname}.nvt.log

			units electron
			newton on
			boundary f f f

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 5000.0 0 0
			pair_coeff * *

			communicate single vel yes

			# minimize
			min_style cg
			min_modify line quadratic
			minimize 0 1.0e-6 10000 100000

			# dynamics
			compute effTemp all temp/eff

			thermo 100
			thermo_style custom step etotal pe ke temp press
			thermo_modify temp effTemp

			# equilibrate
			timestep 0.001
			fix 1 all nvt/eff temp 300.0 300.0 0.1

			# the custom dump includes the radii
			dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin eradius
			dump 2 all xyz 100 ${sname}.nvt.xyz

			run 1000000

			fix 2 all nve/eff

			run 1000000