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	* *

comm_modify	vel yes	

# Minimize
min_style       cg
compute         1 all property/atom spin eradius
dump            1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] 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 c_1[1] c_1[2] x y z
dump		3 all xyz 1000 ${sname}.nve.xyz 

run 		100000
