in.ch4.dynamics
6ce7d46695c7lammps-icms

in.ch4.dynamics
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			variable sname index ch4
			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 * *

			communicate single vel yes

			# Minimize
			min_style cg
			dump 1 all custom 1 ${sname}.min.lammpstrj id type q spin eradius x y z
			min_modify line quadratic dmax 0.1
			minimize 0 1.0e-6 1000 10000

			# Dynamics

			compute effTemp all temp/eff

			thermo 1000
			thermo_style custom step pe temp press
			thermo_modify temp effTemp

			velocity all create 300.0 4928459 dist gaussian rot yes mom yes

			timestep 0.005
			fix 1 all nve/eff

			# the custom dump includes the radii
			dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q spin eradius x y z
			dump 3 all xyz 1000 ${sname}.nve.xyz

			run 100000