#01 Simulation Loop
echo 		both
variable	filename index  CNT_6_0_0_x6
#1 Initializaion
#processors	2 2 4
units		metal
dimension	3
atom_style	molecular
boundary	s s p

#2 Forcefield
read_data	${filename}.data
pair_style            airebo 2.5 1 1
pair_coeff * * CH.airebo C 
neighbor        2.0 bin

#4 Energy Minimization
min_style	sd
minimize	1.0e-10 1.0e-10 100000 1000000

#9 Timing Info
reset_timestep	0
timestep	0.0005

#5 Velocity
velocity	all create 300 86294 mom yes rot yes

#6 Fixing both ends

#7 Modifying temperature for middle region
compute	Tcalc all temp
fix	3 all nvt temp 300 300 0.05
#fix	3 all npt temp 300 300 0.05 z 0.0 0.0 0.5
fix_modify	3 temp Tcalc

#8 Thermodynamic outputs
thermo	1000
thermo_style custom step time temp press pe ke etotal
dump		1 all custom 2500 ${filename}.equlibration.lammpstrj id type mol x y z
#10 Equilibration run
run		50000

write_data  ${filename}.equilib.data


#02
clear
next		filename
jump		equilibrium.in