# Initialization
units           metal
boundary        p p p
atom_style      charge
processors      * * 1     # domain decomposition over x and y

# System and atom definition
# we use different molecule ids for each layer of hBN
# so that inter- and intra-layer
# interactions can be specified separately
read_data       hBN-monolayer-5nm.data
mass            1 10.8110   # boron mass (g/mole) | membrane
mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate

######################## Potential defition ########################
pair_style  tersoff shift 0.05
pair_coeff  * * BNC.tersoff B N
####################################################################
# Neighbor update settings
neighbor        2.0 bin
neigh_modify    every 1
neigh_modify    delay 0
neigh_modify    check yes

#### Simulation settings ####
timestep        0.001
velocity        all create 300.0 4928459 loop geom
fix             thermostat all nve

############# Output ###############
thermo          100
thermo_style    custom step etotal pe ke temp
#thermo_modify   lost warn
thermo_modify   line one format float %20.16g lost warn

###### Run molecular dynamics ######
run             1000