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	

compute         effTemp all temp/eff

compute         energies all pair eff/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        ecoul equal c_energies[3]
variable        erres equal c_energies[4]

thermo          1
thermo_style    custom step etotal pe ke v_eke v_epauli v_ecoul v_erres

min_style	cg
compute         1 all property/atom spin eradius erforce
dump            2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
minimize	0 1e-6 2000 4000

