
# Created 2010-12-13

# General parameters

variable	sname index C2H6fc.ang

units		real
newton		on
boundary	f f f

atom_style      electron

read_data       data.${sname}

pair_style      eff/cut 529.177249
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		100
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

# Minimization

min_style       cg
dump            1 all xyz 100 ${sname}.min.xyz
dump            2 all custom 100 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
dump            3 all custom 100 data.${sname}.restart id type q spin eradius x y z
min_modify      line quadratic
minimize        0 1e-6 1000 2000

undump		1
undump		2
undump          3

# Equilibrate at 5000K
velocity        all create 1.0 4928459 rot yes mom yes dist gaussian

timestep	0.001

fix             1 all nvt/eff temp 1.0 10000.0 1.0
dump            2 all custom 100 ${sname}.nvt.lammpstrj id type q spin eradius x y z fx fy fz erforce

run             100000

