## Study thermal conductivity in Silicon and  Kapitza Resistance
## Nipun Goel, May, 2013

# System Initialization
read_restart	eq6_30000_novelocity.rst
#units           metal
#dimension	3
#atom_style      atomic

# Creating Atoms
#lattice         diamond 5.427
#read_data	eq4e_11000_masschange.data
#reset_timestep	11000

#region          R_box block 0 10 0 10 0 80
#create_box      1 R_box
#create_atoms    1 box
region		influx block INF INF INF INF 105.25 112.0 units box
region		outflux block INF INF INF INF 323.65 330.4 units box

#mass            1 28.0855
#group		Si_light type 1
#group		Si_heavy type 2
group		g_hot region influx
group		g_cold region outflux

#velocity        Si_light create 300.00 21341351
#velocity	Si_heavy create 300.00 42354136

# Defining Interatomic Potential
pair_style      tersoff
pair_coeff      * * /Users/nig210/Potentials/Si.tersoff Si Si
neighbor        1.0 bin
neigh_modify    every 1 delay 1 check yes

# Equilibration
compute		ke all ke/atom
compute		temp_hot g_hot temp
compute		temp_cold g_cold temp

fix             fix1 all nve
fix		fluxin g_hot heat 1 4.0 region influx
fix		fluxout g_cold heat 1 -4.0 region outflux
fix		fixke all ave/atom 20 25 500 c_ke

thermo          10
thermo_style	custom step temp c_temp_hot c_temp_cold pe ke etotal vol press pxy pyz pxz

dump		D1 all cfg 20000 eq7b4p0_*.cfg id type xs ys zs c_ke f_fixke
#dump		D2 all custom 20000 eq1_*.xyz id type x y z

dump_modify	D1 element Si Cu

#displace_atoms	all random 0.04 0.04 0.04 32145624
restart		20000 eq7b4p0_*.rst
run             90000

#unfix		fix1
#velocity        all create 300.00 654326823
#fix             fix2 all npt temp 300.0 300.0 0.2 iso 0.0 0.0 1.0

#run             50000