# Just Tdamp for inlet changed to 100

dimension	3
boundary	p p s
units       metal

atom_style	atomic
neighbor	1.0 bin
neigh_modify	delay 10

variable    Th equal 86
timestep	0.005

region          box block 0 370 0 31.5 0 180 
create_box      3 box 

mass            1 39.94 #liquid
mass            2 39.94	#vapor
mass            3 63.55 #copper


pair_style    lj/cut 12.0
# Argon (type 1 & 2)
pair_coeff    1 1 0.01033 3.405 12.0 # liq-liq
pair_coeff    2 2 0.01033 3.405 12.0 # vap-vap
pair_coeff    1 2 0.01033 3.405 12.0 # liq-vap

# Copper (types 3)
pair_coeff    3 3 0.4093  2.338  12.0

# Cross interactions
pair_coeff    1 3 0.0261  2.8715  12.0
pair_coeff    2 3 0.0261  2.8715  12.0



# Basic structure (scaled coordinates)
# argon vapor
region          argonpool2 block INF INF INF INF 113.5 178 units box
create_atoms    2 random 300 1234987 argonpool2
group           argonpool2 region argonpool2

# copper base
lattice         fcc 3.61
region          copper block INF INF INF INF INF 23.5 units box 
create_atoms    3 region copper
group           copper region copper
#argon liquid 
lattice         fcc 5.8
region          argonpool1 block INF INF INF INF 23.5 113.5 units box
create_atoms    1 region argonpool1
group           argonpool1 region argonpool1

group liq type 1
group gas type 2
group argon union liq gas

lattice fcc 1

# Copper Regions
region fixed block INF INF INF INF INF 2 units box # Bottom most layer
group fixed region fixed


region ghost block INF INF INF INF 2.5 8 units box # Heating layer
group ghost region ghost

region real block INF INF INF INF 8 23.5 units box # Conduction layer with argon
group real region real


group fgm type 3
group fgm_integration subtract fgm fixed
group integration subtract all fixed

# Fluid regions

region force   block 0 10.0 INF INF 23.5 INF units box # force will apply here
group force dynamic all region force every 1

region reset   block 10.0 17.0 INF INF 23.5 INF units box  # constant inlet temp
group reset dynamic all region reset every 1

region study    block 17.0 370 INF INF 23.5 INF units box  # data collection from here
group study region study 

region inlet   block 15.5 17.5 INF INF 23.5 110 units box  # for monitoring inlet
group inlet dynamic all region inlet every 1

lattice fcc 1

minimize 1.0e-4 1.0e-6 100 1000 


#  Boundary change

change_box all boundary p p f remap
fix  Zwall all wall/reflect zlo EDGE zhi EDGE 


thermo 1000
thermo_style custom step tpcpu temp pe etotal press vol


#Temp Calculate
compute T_liq liq temp
fix liquid liq ave/time 1 1000 1000 c_T_liq file T_liquid.dat

compute T_study study temp
fix study_region study ave/time 1 1000 1000 c_T_study file T_study.dat

compute T_inlet inlet temp
fix inlet_reset inlet ave/time 1 1000 1000 c_T_inlet file T_inlet.dat

compute T_ghost ghost temp
fix ghost ghost ave/time 1 1000 1000 c_T_ghost file T_ghost.dat

compute T_real real temp
fix real real ave/time 1 1000 1000 c_T_real file T_real.dat



# Initial Velocities
velocity integration create 86 12345 
fix freeze fixed setforce 0.0 0.0 0.0



# Equilibrate the whole system
fix equilibrate integration nvt temp 86 86 0.1
fix spring fgm_integration spring/self 2.93

run 400000 # 2ns

unfix equilibrate




# Heating
variable Th equal 180

fix NVE integration nve

fix temp_elevate ghost langevin 86 ${Th} 0.1 498094 # temp raise of copper substrate
fix cold_inlet reset langevin 86 86 0.1 122345 # cold inlet maintaining
fix force_flow force addforce 0.000185 0.0 0.0 # 300fN


run 40000 # 0.2ns
unfix temp_elevate 
unfix cold_inlet
unfix force_flow



# Data Collection

fix temp_maintain ghost langevin ${Th} ${Th} 0.1 14756
fix cold_inlet2 reset langevin 86 86 0.5 122345 # cold inlet maintaining
fix force_flow2 force addforce 0.000185 0.0 0.0 # 300fN

dump		dump2 all atom 10000 dump_final_exp3_3.equil
run 800000 # 4ns