# MD simulation of Ar 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 -4  4  -4  4  -4  4  units lattice
create_box	    1  box
create_atoms	    1  box

mass		    1  1.0

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

# LJ potential *********************************************************

pair_style        lj/cut 2.8

pair_coeff        1  1   1.0                  1.0                     #  LJ parameters for Ar-Ar 

fix               temp all  temp/berendsen 0.71 0.71 0.0466
fix               nve  all  nve

thermo_style      custom step temp etotal vol
thermo_modify     lost warn
thermo            1

# Run 
 
timestep          0.000466
run               200000
reset_timestep    0
unfix             temp

# -------------- Flux calculation in nve --------------- 

compute	    myKE all ke/atom
compute	    myPE all pe/atom
compute	    myStress all stress/atom
compute 	    flux all heat/flux myKE myPE myStress 10000 ntimestep 90 
#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 	           900000