# Created 2010-11-28

# General parameters

variable	sname index CH4fc.bohr

units		electron
newton		on
boundary	p p p

atom_style      electron

read_data       data.${sname}

pair_style      eff/cut 1000.0 limit/eradius pressure/evirials
pair_coeff      * *

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

communicate     single vel yes

compute         peratom all stress/atom
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

compute         effTemp all temp/eff
compute         effPress all pressure effTemp

thermo          10
thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press 
thermo_modify   temp effTemp press effPress

run	0


