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

units		    metal
atom_style      atomic
boundary        p p f

region         box block 0 100 0 100 0 100
create_box     6 box
read_data       Final.data add merge

#1 Fe
#2 Ni
#3 Cr
#4 N
#5 Si
#6 C

pair_style	    hybrid eam/fs meam lj/cut 10

pair_coeff	    * * eam/fs Fe-Ni-Cr_fcc.eam.fs Fe Ni Cr NULL NULL NULL
pair_coeff      * * meam library.meam Fe N FeN.meam Fe NULL NULL N NULL NULL

pair_coeff      2 4 lj/cut 0.0104687 2.75 10  #Ni-N
pair_coeff      3 4 lj/cut 0.0112756 3.25 10  #Cr-N

pair_coeff      * 5 none
pair_coeff      5 * none
pair_coeff      * 6 none
pair_coeff      6 * none

mass		    1  55.845        #mass of Fe
mass            2  51.9961       #mass of Cr
mass            3  58.6934       #mass of Ni
mass            4  14            #mass of N
mass		    5  28.0855       #mass of Si
mass            6  12.1          #mass of C

neigh_modify	delay 0

group		    addatoms type 4

region          heatbath block 0 100 0 100 10 30
group		    middle region heatbath

region          free     block 0 100 0 100 31 50
group           upper region free

region          slab block 0 100 0 100 96 97

region          RoughnessPro block 0 100 40 60 40 50
group		    Surface region RoughnessPro

velocity        all create 673 4928459 dist gaussian

compute         Roug Surface property/atom x z xs zs
compute		    add addatoms temp
compute         ke addatoms ke/atom

compute          CNA all cna/atom 5

compute          XRD upper xrd 1.541838 2Theta 30 90 c 1 1 1 LP 0 manual

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

compute_modify	add dynamic/dof yes extra/dof 0

timestep	    0.001
fix		        1 addatoms nve
fix		        2 middle langevin 673 673 0.1 587283
fix		        3 middle nve
fix		        4 upper nve

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


dump		   1 all atom 100 dump.sputter.atom

dump		   2 all custom 1000 CNA.text id type x y z c_CNA[*]


##################################################################
fix            22 all temp/rescale 100 673 673 1.0 0.5
thermo_style   custom step temp epair etotal ke pe press v_stress 
thermo         100
thermo_modify  temp add lost/bond ignore lost warn
run            5000
unfix          22
########################## 1 #####################################
fix		       6 addatoms deposit 200 4 5 12345 region slab near 1 vz -50 -50
thermo_style   custom step temp epair etotal ke pe press v_stress
thermo         100
thermo_modify  temp add lost/bond ignore lost warn
run            1000
unfix          6


write_restart  PN.restart
write_data     pn.data