# MD simulation of Ar-Cu thermal conductivity

# Initialization

units             lj
dimension         3
newton            on
boundary          p   p   p
atom_style        atomic

neighbor          0.3    bin
neigh_modify      check  yes

lattice           fcc   0.844
region            box  block -5  5  -5  5  -5  5  units lattice
create_box	    2  box
create_atoms	    1  box

region            sphere  sphere   0.0  0.0  0.0  2.24496536486836 units box
delete_atoms      region  sphere

lattice           fcc   3.35456791535199

create_atoms      2 region sphere 

group             cu   region  sphere

group             ar   type  1

mass		    1  1.0
mass              2  1.59053218754711

mass0             6.633e-26
epsilon0          1.67e-21
sigma0            3.405e-10

velocity          all  create  0.71 458127641 mom yes  rot yes dist gaussian units box

# Tersoff potential *********************************************************

pair_style        lj/cut 2.8
pair_modify       mix arithmetic 

pair_coeff        1  1   1.0                  1.0                     #  LJ parameters for Ar-Ar 
pair_coeff        2  2   39.2964071856287     0.686549192364170       #  LJ parameters for Cu-Cu 

fix               nvt_ar   ar   nvt  0.71  0.71  0.05
fix               nvt_cu   cu   nvt  0.71  0.71  0.05

thermo_style      custom step temp etotal vol
thermo_modify     lost warn
thermo            1

# Run 
 
timestep          0.0005
run               100000

unfix             nvt_ar
unfix             nvt_cu
fix               nve   all   nve

run               100000

reset_timestep    0

compute	    myPE all pe/atom pair
compute 	    flux all heat/flux_h myPE  10000 ntimestep 100
#log     	    flux.log
variable          J1 equal c_flux[1]/vol
variable          J2 equal c_flux[2]/vol
variable          J3 equal c_flux[3]/vol
thermo_style      custom step temp v_J1 v_J2 v_J3
restart           100000  restart.*
run               1000000