# Mark Tschopp, 2010

# ---------- Initialize Simulation --------------------- 
clear 
units metal
dimension 3 
boundary p p p

#read data 
atom_style full
read_data graphane2.coor

#set atom 1 charge -0.060
#set atom 2 charge  0.060

# ---------- Define Interatomic Potential --------------------- 
#pair_style tersoff
pair_style airebo 2.5 1 0
pair_coeff * * CH.airebo C H
pair_coeff * * CH.airebo C C 
# ---------- Define Settings --------------------- 
compute peng all pe
compute eng all pe/atom 
compute eatoms all reduce sum c_eng 

# ---------- Run Minimization --------------------- 
reset_timestep 0 
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 10 
thermo_style custom step pe lx ly lz press pxx pyy pzz c_peng 
dump 2 all custom 1000 md.lammpstrj id type x y z 
min_style cg 
minimize 1e-25 1e-25 50000 100000 
change_box all y scale 1.1 z volume x volume remap

fix 1 all box/relax iso 0.0 vmax 0.001
thermo 10 
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms 
dump 3 all custom 10 md.lammpstrj id type x y z 
min_style cg 
minimize 1e-25 1e-25 50000 100000


variable catoms equal 120
variable hatoms equal 120
variable tenergy equal "c_peng"
variable teng equal "c_eatoms"
variable length equal "lx"
variable ecoh equal "v_energy/v_catoms"

print "Total energy (eV) = ${tenergy};"
print "Lattice constant (Angstoms) = ${length};"
print "Cohesive energy (eV) = ${ecoh};"

print "All done!"