units           real
atom_style      full
boundary        p p p

lattice		diamond 5.430710
region		simulation_box block 0 5 0 5 0 5
create_box	1 simulation_box  # cree la boite de simulation, avec 1 types d atome
create_atoms	1 region simulation_box
group		simulation_group region simulation_box

mass		1 28.0855	
set type 1 charge 1.300000

thermo          20000
thermo_style custom step elapsed elaplong dt atoms temp press pe ke etotal enthalpy evdwl ecoul epair ebond eangle edihed eimp emol elong etail vol lx ly lz xlo xhi ylo yhi zlo zhi pxx pyy pzz pxy pxz pyz fmax fnorm

compute 	allpe  	    all pe/atom
compute 	allke  	    all ke/atom

dump 		1 all custom 20000 dump.coord type x y z
dump 		4 all custom 20000 *.dumpvtk id x y z type vx vy vz fx fy fz c_allpe c_allke

pair_style reax/c NULL checkqeq yes
pair_coeff * * ffield.reax Fe

timestep        0.500000

fix 1 all nve 
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
run		400000
write_restart restart.cut1