# ----------------------------------------------------------------- INITALISATION----------------------------------------------------------------------------------------------------------------------
units		    metal
atom_style      atomic
boundary        p p m
#processors 2 2 1

log loginoxCH_C2H3.lammps

#------------------------------------------------------------------ CREATION DES ATOMES----------------------------------------------------------------------------------------------------------------

read_data inox_neutres_2.data

region substrate block 0. 40.18 0. 40.18 0.    23.    units box
region  fixe     block 0. 40.18 0. 40.18 0.    1.44   units box          
region  mobile   block 0. 40.18 0. 40.18 1.44  10.5   units box
region myRegion block  0 40.18  0 40.18  10.5 40.0    units box

group Cr   type 1
group Fe   type 2
group Mo   type 3
group Ni   type 4
group H    type 5 
group C    type 6 
group H    type 7
group C    type 8 
group inox type  1 2 3 4
group CH   type 5 6 7 8 
group CH_dep type 7 8
group fixe region fixe
group mobile region mobile


mass 1 51.996101
mass 2 55.845001
mass 3 95.940002
mass 4 58.693401
mass 5 1.01
mass 6 12.01 
mass 7 1.01
mass 8 12.01 


#---------------------------------------------------------------- DEFINITIONS DES POTENTIELS INTERATOMIQUES -----------------------------------------------------------------------------------------------

pair_style hybrid eam/alloy rebo lj/smooth/linear 10.0
 pair_coeff * * eam/alloy         FeNiCrMo_Zhou04.eam.alloy Cr   Fe   Mo   Ni   NULL NULL NULL NULL # inox alone
 pair_coeff	* * rebo              CH.rebo                   NULL NULL NULL NULL  H   C  H  C  # C-C C-H H-H
 
 pair_coeff 1 6 lj/smooth/linear  0.0228 3.50	               # Me-C 
 pair_coeff 2 6 lj/smooth/linear  0.0356 2.86
 pair_coeff 3 6 lj/smooth/linear  0.0449 2.98
 pair_coeff 4 6 lj/smooth/linear  0.0354 2.84
 pair_coeff 1 5 lj/smooth/linear  0.0066 2.52                  # Me-H 
 pair_coeff 2 5 lj/smooth/linear  0.0103 1.88
 pair_coeff 3 5 lj/smooth/linear  0.0129 1.99
 pair_coeff 4 5 lj/smooth/linear  0.0102 1.86
 
  
 pair_coeff 1 8 lj/smooth/linear  0.0228 3.50	               # Me-C (C2H3)
 pair_coeff 2 8 lj/smooth/linear  0.0356 2.86
 pair_coeff 3 8 lj/smooth/linear  0.0449 2.98
 pair_coeff 4 8 lj/smooth/linear  0.0354 2.84
 pair_coeff 1 7 lj/smooth/linear  0.0066 2.52                  # Me-H (C2H3)
 pair_coeff 2 7 lj/smooth/linear  0.0103 1.88
 pair_coeff 3 7 lj/smooth/linear  0.0129 1.99
 pair_coeff 4 7 lj/smooth/linear  0.0102 1.86
 
 
 
#----------------------------------------------------------------DEFINITIONS DES PARAMETRES---------------------------------------------------------------------------------------------
velocity inox create 300.0 9917387  dist gaussian
velocity fixe   set      0.0 0.0 0.0  units box            # vitesses initiales et forces à tout instant = 0 pour group fixe 


compute		add CH temp
compute_modify	add dynamic/dof yes extra/dof 0

timestep 0.00025
fix	  11 all     nve  
fix	  2  mobile langevin 300. 300. 0.01 587283
fix	  3  fixe   setforce 0.0 0.0 0.0  

compute totaltemp all temp
compute tempinox mobile temp

#------------------------------------------------------------DEPÔT DES MOLECULES SUR LE SUBSTRAT -------------------------------------------------------------------------------------------
molecule        C2H3 C2H3.txt 
region          slab block 0 35. 0 35. 35.0 50.0 units box
fix	    4 CH_dep deposit 10 0 2000 49843 region slab near 2.0 &
                 vx -0.1 0.1 vy -0.1 0.1 vz -133.10 -133.10 &
				 mol C2H3 # molfrac 0.25 0.25 0.5
				 

compute 1 all cluster/atom 1.7
compute dens CH chunk/atom bin/3d x 0 40.18 y 0 40.18 z 10.5 40.0 units box
fix 1 CH ave/chunk 100 1 100 dens density/mass ave one file densities.txt


#-------------------------------------------------------------INFORMATION DE SORTIE LAMMPS------------------------------------------------------------------------------------------------------------------

thermo_style	custom step atoms temp c_totaltemp c_tempinox epair etotal press density
thermo          1000
thermo_modify	temp add lost/bond ignore lost warn

#---------------------------------------------------------------OPTIONS_DUMP--------------------------------------------------------------------------------------------------------------------------

dump		1 all xyz 100 dump.inoxCH_C2H3.xyz
dump_modify 1 element Cr Fe Mo Ni H C N O
dump		2 all xyz 100 dump.inoxCH_C2H3.c.xyz
dump_modify 2 element Cr Fe Mo Ni H C H C
dump        3 all custom 100 inoxCH_C2H3.lammpstrij id type x y z c_1 vx vy vz

#---------------------------------------------------------------NOMBRE D'ITERATIONS DU CALCUL-----------------------------------------------------------------------------------------------------------------

run             25000