# System and atom definition
# we use different molecule ids for each layer
# so that inter- and intra-layer
# interactions can be specified separately
dimension		3
boundary		p p p
units           metal
atom_style      full
read_data       tBNGrBC10x10_21_78DEG.data
#mass            1 14.0067   # nitrogen mass (g/mole) 
#mass            2 10.8110   # boron    mass (g/mole) 
#mass            3 12.0107   # carbon   mass (g/mole) 
#reformat data file
set			type 1 mol 1
set			type 2 mol 1
set			type 3 mol 2
# Separate atom groups
group 		hBN molecule 1
group 		gr  molecule 2
minimize 1.0e-6 1.0e-8 1000 10000
######################## Potential defition ########################
pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 #coul/shield 16.0
####################################################################
pair_coeff  * * rebo               CH.rebo     NULL NULL C    # chemical
pair_coeff  * * tersoff            BNC.tersoff B    N    NULL # chemical
pair_coeff  * * ilp/graphene/hbn   BNCH.ILP    B    N    C    # long range
#pair_coeff  1 1 coul/shield 0.70
#pair_coeff  1 2 coul/shield 0.69498201415576216335
#pair_coeff  2 2 coul/shield 0.69
####################################################################
# Neighbor update settings
neighbor        2.0 bin
neigh_modify    every 1
neigh_modify    delay 0
neigh_modify    check yes
neigh_modify	one 100000000
neigh_modify	page 1000000000 

#### Simulation settings ####
timestep  		0.0005
velocity  		all create 300.0 12345 dist gaussian mom yes rot yes
thermo			10000
# 1st equilibration run

fix             1 all nvt temp 300 300 0.5
thermo          100000
run             1000000

velocity        all scale 300

unfix           1
thermo_style	custom step temp press
run 			1000000
unfix 2
unfix 3
reset_timestep	0
write_restart tBNGrBC100x100_21_78DEG.restart