variable L equal 340				### Lenght of computatioanl domain (x)
variable H equal 595				### Heigth of computational domain (y)
variable W equal  10				### Width  of computational domain (z)

variable ls equal  3.61				### lattice constant of solid  region
variable lf equal  5.76				### lattice constant of liquid region
variable lv equal 32.86				### lattice constant of vapor  region


variable m_ar equal 39.948        	### mass of liquid and vapor atoms
variable m_s  equal 63.5463       	### mass of solid atoms
									

variable rcut   equal 12.5			

variable eps_LL equal 0.0104233     
variable eps_SS equal 0.409598855   
variable eps_LS equal 0.065007161   

variable sigma_LL equal 3.40        
variable sigma_SS equal 2.34        
variable sigma_LS equal 2.8689     	


variable Tin    equal  90              		
variable dt     equal   0.005              
variable thermo equal 100          	   
variable dump   equal 100             		

units			 metal
echo			 screen
log	 	 	 	 Cu-flat.log  				
dimension		 3
boundary		 p sf p
atom_style		 atomic
neighbor		 2 bin
neigh_modify	 delay 5


region 			box block 0 $L 0 $H 0 $W units box    		
create_box		3 box

lattice			fcc ${ls}         							
region			bhf    block  0 $L  0   1      0 $W  units box   
region			2    block  0 $L  1 15  0 $W  units box   
region			t1   block  0 28.9   60 74   0 $W  units box   
region			thf1 block  0 28.9     74 75   0 $W  units box  
region			t2   block  311.1 340   60 74   0 $W  units box   
region			thf2 block  311.1 340     74 75   0 $W  units box 

create_atoms	1 region bhf
create_atoms	2 region 2 
create_atoms	1 region thf1
create_atoms    2 region t1
create_atoms	1 region thf2
create_atoms    2 region t2

lattice			fcc ${lf}        			     			
region			4 block 0 $L 15 60 0 $W units box     
create_atoms	3 region 4

lattice			fcc ${lv}         							
region			5 block 28.9 311.1 60 $H 0 $W units box       	
create_atoms	3 region 5

group   copper       region 2
group	bhf			 region bhf
group	thf1		 region thf1
group   t1			 region t1
group	thf2		 region thf2
group   t2			 region t2
group	liquid       region 4
group	vapor        region 5
group	L_V      union    liquid vapor
group	wall_fix union bhf thf1 thf2
group	solid    union    copper t1 t2
group	solidall union    solid wall_fix
group	whole1   subtract all wall_fix				### group all - wall_fix

mass	1 ${m_s}		
mass	2 ${m_s}		
mass 	3 ${m_ar}		

set			group wall_fix     type 1
set			group solid        type 2
set			group liquid       type 3
set			group vapor        type 3

pair_style	lj/cut ${rcut}

pair_coeff 1*2 3 ${eps_LS} ${sigma_LS} ${rcut}          ## Ar-Cu

pair_coeff 3 3   ${eps_LL} ${sigma_LL} ${rcut}			## Ar-Ar

pair_coeff 1 1*2 ${eps_SS} ${sigma_SS} ${rcut}			## Cu-Cu
pair_coeff 2 2   ${eps_SS} ${sigma_SS} ${rcut}			## Cu-Cu

min_style			cg
minimize			1.0e-6 1.0e-8 10000 10000
reset_timestep		0

velocity			wall_fix set 0.0  0.0  0.0 units box
fix					1 wall_fix setforce 0.0  0.0  0.0
velocity			whole1 create ${Tin} 482748 units box
fix					2 all nve
fix			 		3 solid langevin ${Tin} ${Tin} 100.0 699483
fix			 		4 L_V    langevin ${Tin} ${Tin} 100.0 699483				
fix		            6 all wall/reflect yhi EDGE units box		### Mirror boundary condition at upper wall of computational domain


thermo 			${thermo}
thermo_style 	custom step temp  
thermo_modify 	line one lost error norm no
dump			2 all atom ${dump} dump.lammpstrj
restart 		200000 restart.*.Cu_flat

# Stage 1: Constant Temperature (90 K) Run  
timestep		${dt}
run			10000 

# Stage 2: Equlibration/Relaxation period   

unfix			3						
unfix			4						

run			10000