#metal units: mass = grams/mole, distance = Angstroms, time = picoseconds
#             energy = eV, temperature = Kelvin, pressure = bars

units		    metal
atom_style      atomic
boundary        p p f
kim             init MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 metal
lattice		fcc 3.571
region         box block 0 100 0 100 0 100
create_box     2 box
create_atoms	1 region box

#1 Fe
#2 N

pair_style	    kim 

pair_coeff       * * kim MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 Fe N

mass		1  55.845        #mass of Fe
mass            2  14            #mass of N

neigh_modify	every 1 delay 0 check yes 

group		    addatoms type 2

region          heatbath block 0 100 0 100 5 15
group		    middle region heatbath

region          free     block 0 100 0 100 15 50
group           upper region free

region          slab block 0 100 0 100 96 97

compute		add addatoms temp
compute         ke addatoms ke/atom

compute          XRD all xrd 1.541838 Fe N Si C 2Theta 30 90 c 0.05 0.05 0.05 LP 1 manual

compute         displace all displace/atom

compute_modify	add dynamic/dof yes extra/dof 0

timestep	    0.001

velocity            all create 293 12345 dist gaussian mom yes rot no

minimize            1.0e-3	1.0e-3 10 100


fix		        1 addatoms nve
fix		        55 middle nve
fix		        56 upper nve
fix		        2 middle langevin 293 293 10 587283
fix		        2323 upper langevin 293 293 10 587283

fix             77 all ave/histo/weight 100 10 1000 30 90 100 c_XRD[*] mode vector file XRD.text


dump		   1 all atom 100 dump.depositN.atom

thermo_style   custom step temp fmax fnorm ke pe
thermo         100
thermo_modify  temp add lost/bond ignore lost warn
run            4000


###############################################################
unfix          2
unfix          2323
fix		        2 middle langevin 293 493 10 587283
fix		        2323 upper langevin 293 493 10 587283
fix		       6 addatoms deposit 200 2 5 12345 region slab near 1 vz -100 -100
thermo_style   custom step temp epair etotal ke pe 
thermo         100
thermo_modify  temp add lost/bond ignore lost warn
run            4000

print "Done"

write_restart  PN.restart