# ------------------------ INITIALIZATION ----------------------------
units 		metal
dimension	3
boundary    	s	s	p
atom_style	atomic
variable latparam equal 3.615

# ----------------------- ATOM DEFINITION ----------------------------
lattice		 fcc ${latparam}
region		 whole block 0 4 0 20 0 4
create_box	1 whole
lattice 	        fcc  ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms	1 region whole

neighbor	2 bin
neigh_modify   delay 0 every 1 check yes

# ------------------------ FORCE FIELDS ------------------------------

pair_style eam
pair_coeff * * Cu_u3.eam

# ------------------------- GROUP DEFINITION ---------------------------------

region	         1 block INF 2 INF INF INF INF  units lattice
group		 lower region 1
region	  	 2 block 18 INF INF INF INF  units lattice
group	         upper region 2
group		 boundary union lower upper
group		 mobile subtract all boundary
group		 mobupp subtract all lower
      
#  ------------- EQUILIBRITION NVT----------     
reset_timestep 0
timestep 0.001
velocity all create 300 12345 mom yes rot no
fix 1 all nvt temp 300 300 0.1  drag 1

#thermo 1000
#thermo_style custom step lx ly lz press pxx pyy pzz temp etotal 
#dump 2 all atom 500 dump.equi.*  

run	30000 
unfix 1
undump 2
#- ----------- Atom count ------------------

variable ratoms equal count(upper)   # Total Number of Upper Group Atoms

# ------------ Setting The lower Group atoms as Fixed (Freezing the Lower group atoms) -------------------

velocity	lower set 0 0 0  
fix		2 lower setforce 0.0 0.0 0.0 

# ------------ Force Settings  -------------

variable p equal 0.000005
variable tforce equal      v_p*elapsed/100000   # Total Force on the upper group of atoms
variable aforce equal     v_tforce/v_ratoms    # Average Force on each atom in upper group

# ------------ Loading -------------------    

fix 32 upper aveforce     v_aforce NULL NULL     # Average Force Option
#fix 32 upper addforce   v_aforce 0.0  0.0            # Add Force Option

fix 14 mobupp nvt temp 300 300 0.1 drag 0.0

#thermo		100
#thermo_style custom step lx ly lz temp etotal v_aforce elapsed 
#dump 12 all custom 1000 dump.all.* id x y z fx fy fz

run	100000 

#++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++