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

# System and atom definition
# we use 2 atom types so that inter- and intra-layer
# interactions can be specified separately
read_data       data.bilayer-graphene # read lammps data file
mass            1 12.0107   # carbon mass (g/mole) | membrane
mass            2 12.0107   # carbon mass (g/mole) | adsorbate
# Neighbor update settings
neighbor        2.0 bin
neigh_modify    every 1
neigh_modify    delay 0
neigh_modify    check yes
# Separate atom groups
group membrane  type 1
group adsorbant type 2

######################## Potential defition ########################
pair_style  hybrid/overlay  rebo  kolmogorov/crespi/z 14.0
####################################################################
pair_coeff * * rebo                 CH.airebo  C C  # chemical
pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C  # long-range
####################################################################

#### Simulation settings ####
timestep  0.0001
velocity  all create 300.0 12345
fix       thermostat all nve
compute   COM1 membrane  com
compute   COM2 adsorbant com
############################

# Output
#dump            1 all xyz 100 trajec.xyz
#dump_modify     1 format line "%s %12.6f %12.6f %12.6f" element "C" "C"
thermo          10
thermo_style    custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu
thermo_modify   line one format float %14.8f

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