######## INITIALIZATION
units 			metal
dimension 		3
boundary 		p p p
atom_style 		atomic

read_data New.txt

lattice       diamond  3.6 

pair_style airebo 3.0
pair_coeff * * CH.airebo C

neighbor        	2.0 bin
neigh_modify    	delay 0 every 1 check yes

region CNT              block -6.77974 6.77974 -6.77974 6.77974 -0.61401 100.084 units box
region UNZIP 		block 5.48493 6.77974 0 3.98503 -0.61401 100.084 units box
region total            block -10 10 -10 10 -0.61401 100.084 units box
region laser            block -6.77974 6.77974 7 9 -0.61401 100.084 units box
group CNT 		region CNT
group UNZIP 		region UNZIP
group ZIPPED 		subtract all UNZIP
group laser 		region laser
group total             region total

velocity 		CNT create 300 41864 dist uniform mom yes rot yes

fix 1         		CNT nve

run_style 		verlet
thermo_style    	custom step temp ke pe
thermo 200

run 2000
unfix 1

# Initiate fix AtC
fix 			AtC total atc two_temperature CNT_ttm.mat
fix_modify 		AtC mesh create 5 3 1 laser p p p
#fix_modify 		AtC fem create mesh 5 3 1 laser p p p

fix_modify AtC mesh create_faceset obndy box -6.77974 6.77974 7 9 -0.61401 100.084 out

#fix_modify AtC mesh create_faceset surface plane x -6.77974 6.77974 z -0.61401 100.084 real

#fix_modify AtC mesh create_elementset obndy -6.77974 6.77974 7 9 -0.61401 100.084

#fix_modify atc consistent_fe_initialization on


# add heat source
#fix_modify AtC source temperature obndy 10

fix_modify AtC control thermal flux obndy

fix_modify atc fix_flux temperature obndy 8.0


reset_timestep 0

dump CNT  		all xyz 100 dump.CNT

fix_modify AtC mesh output meshCNT
run_style 		verlet
thermo_style    	custom step temp ke pe
thermo 200

run 1000