variable        R equal 24.6
variable        T equal 300
variable        L equal 200
variable	dt equal 60
variable        Thot equal $T+${dt}/2.0
variable        Tcold equal $T-${dt}/2.0

log             log.lammpsT$TR$R
echo		both
units		metal
atom_style	atomic
boundary        s s s

read_data       data25.txt
######################################## MASS
mass		1 72.64
mass		2 12.001
######################################## VELOCITY
velocity	all create $T 87287 mom yes rot yes dist  uniform
######################################## POTENTIAL
pair_style	tersoff
pair_coeff	 * * CGe.tersoff Ge C

neighbor	2 bin
neigh_modify	every 50 delay 0

region          right block INF  INF INF  INF  200 INF   units box
group           right region right
delete_atoms    group right
######################################## REGIONS
region 		fl block INF  INF INF  INF  INF  5   units box
group 		fl region fl

region 		0 block INF  INF INF  INF 10  15  units box
 
region 		hot block INF  INF INF  INF  15  30   units box
group           hot region hot
region 		1 block INF  INF INF  INF  30 40   units box
region 		2 block INF  INF INF  INF  40 50   units box
region 		3 block INF  INF INF  INF  50 60   units box
region 		4 block INF  INF INF  INF  60 70    units box
region 		5 block INF  INF INF  INF  70 80    units box
region 		6 block INF  INF INF  INF  80 90    units box
region 		7 block INF  INF INF  INF  90 100    units box
region 		8 block  INF  INF INF  INF 100 110     units box
region 		9 block  INF  INF INF  INF 110 120    units box
region 		10 block INF  INF INF  INF 120 130   units box
region 		11 block INF  INF INF  INF 130 140    units box
region 		12 block INF  INF INF  INF 140 150     units box
region 		13 block INF  INF INF  INF 150 160      units box
region 		14 block INF  INF INF  INF 160 170      units box
region 		cold block INF  INF INF  INF 170 185      units box
group  		cold region cold

region 		15 block INF  INF INF  INF 185  190    units box

region 		fr block INF  INF INF  INF 190  INF       units box
group  		fr region fr

group           1 region 1
group           2 region 2
group           3 region 3
group           4 region 4
group           5 region 5
group           6 region 6
group           7 region 7
group           8 region 8
group           9 region 9
group           10 region 10
group           11 region 11
group           12 region 12
group           13 region 13
group           14 region 14
group  		middle subtract all fl fr hot cold

######################################## HOT & COLD
fix		1 hot nvt temp ${Thot} ${Thot} 0.1
fix		2 cold nvt temp ${Tcold} ${Tcold} 0.1
fix		5 middle nve
######################################## SETFORCE
fix		3 fl setforce 0 0 0 
fix		4 fr setforce 0 0 0 
velocity	fl set 0 0 0 units  box
velocity	fr set 0 0 0 units  box
########################################  
compute         hot hot temp
compute         1 1 temp
compute         2 2 temp
compute         3 3 temp
compute         4 4 temp
compute         5 5 temp
compute         6 6 temp
compute         7 7 temp
compute         8 8 temp
compute         9 9 temp
compute         10 10 temp
compute         11 11 temp
compute         12 12 temp 
compute         13 13 temp
compute         14 14 temp
compute         cold cold temp
########################################  
compute		 ke middle ke/atom
compute		 pe middle pe/atom 
compute		 stress middle stress/atom NULL virial
########################################
compute		 J middle heat/flux ke pe stress
variable	 Jz equal c_J[3]/(3.14*$R*$R*140)
########################################  
thermo		1000
thermo_style    custom step 
fix 		ave all ave/time 1 500000 500000 v_Jz c_hot c_1 c_2 c_3 c_4 c_5 c_6 c_7 c_8 c_9 c_10 & 
		c_11 c_12 c_13 c_14 c_cold file ave-r${R}-T$T-dt${dt}.txt
dump            1 all atom 500000 dump-r${R}-T$T-dt${dt}.lammpstrj
timestep	0.001
run		2000000

group           9000 id 9000
dump            7 9000  custom 1 dump.txt vx vy vz

run            10000