Finally updated the github tutorial

# Initialization

units           metal

boundary        p p p

atom_style      full

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       hBN_AB_stack_2L_noH_equi_300K.data

mass            1 10.8110   # boron mass (g/mole) | membrane

mass            2 14.0067   # nitrogen mass (g/mole) | adsorbate

mass            3 10.8110   # boron mass (g/mole) | membrane

mass            4 14.0067   # nitrogen mass (g/mole) | adsorbate

# Separate atom groups

group membrane  type 1 2

group adsorbate type 3 4

######################## Potential defition ########################

pair_style  hybrid/overlay  tersoff  ILP/graphene/hBN 16.0 coul/shield 16.0 1

####################################################################

pair_coeff  * * tersoff          BNC.tersoff   NULL NULL B N  # chemical

pair_coeff  * * ILP/graphene/hBN BNCH-old.ILP  B N B N  # long range

pair_coeff  1 3 coul/shield 0.70

pair_coeff  1 4 coul/shield 0.69498201415576216335

pair_coeff  2 3 coul/shield 0.69498201415576216335

pair_coeff  2 4 coul/shield 0.69

####################################################################

# Neighbor update settings

neighbor        2.0 bin

neigh_modify    every 1

neigh_modify    delay 0

neigh_modify    check yes

# calculate the COM

variable        adsxcom equal xcm(adsorbate,x)

variable        adsycom equal xcm(adsorbate,y)

variable        adszcom equal xcm(adsorbate,z)

variable        adsvxcom equal vcm(adsorbate,x)

variable        adsvycom equal vcm(adsorbate,y)

variable        adsvzcom equal vcm(adsorbate,z)

#### Simulation settings ####

timestep  0.001

#velocity  adsorbate create 300.0 12345

fix       subf membrane setforce 0.0 0.0 0.0

fix       thermostat all nve

compute   0 all pair tersoff

compute   1 all pair coul/shield ecoul

compute   2 all pair ILP/graphene/hBN

variable  Tersoff  equal c_0

variable  Ecoul    equal c_1

variable  EILP     equal c_2

# Calculate the pair potential between the substrate and slider

compute         sldsub adsorbate group/group membrane

variable        Evdw equal c_sldsub

############################

# Output

thermo          100

thermo_style    custom step cpu etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3]

thermo_modify   line one format float %.15f

thermo_modify   flush yes norm no lost warn #ignore

dump            1 all custom 1000 traj.lammpstrj id mol type xu yu zu

dump_modify     1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes

###### Run molecular dynamics ######

run 100000

# Interlayer Potential for graphitic and boron nitride systems

#

# Cite J. Chem.Theory Comput. 2016, 12, 2896-905 and J. Phys. Chem. C 2017, 121, 22826-22835. 

#     beta  alpha  delta  epsilon   C      d      sR      reff     C6       S    rcut

C  C  3.22  9.200  1.20   0.010   0.800   15.0   0.704   3.586  522.915  43.363442016573508    2.0

B  B  3.10  8.000  1.60   0.460   0.450   15.0   0.800   3.786  1037.322 43.363442016573508    2.0

N  N  3.34  8.000  1.20   0.210   0.680   15.0   0.800   3.365  310.433  43.363442016573508    2.0

H  H  2.70  9.000  20.0   0.310   0.130   15.0   0.784   2.798   37.870  43.363442016573508    1.2

C  B  3.02  10.00  1.20   0.370   0.180   15.0   0.784   3.691  657.408  43.363442016573508    2.0

B  C  3.02  10.00  1.20   0.370   0.180   15.0   0.784   3.691  657.408  43.363442016573508    2.0

C  N  3.40  10.00  1.20   0.210   0.360   15.0   0.784   3.481  366.955  43.363442016573508    2.0

N  C  3.40  10.00  1.20   0.210   0.360   15.0   0.784   3.481  366.955  43.363442016573508    2.0

B  N  3.17  7.500  1.80   0.200   0.130   15.0   0.800   3.576  516.681  43.363442016573508    2.0

N  B  3.17  7.500  1.80   0.200   0.130   15.0   0.800   3.576  516.681  43.363442016573508    2.0

C  H  2.80  9.000  20.0   0.310   0.130   15.0   0.784   3.197  131.989  43.363442016573508    1.5

H  C  2.80  9.000  20.0   0.310   0.130   15.0   0.784   3.197  131.989  43.363442016573508    2.2

B  H  2.80  9.000  20.0   0.310   0.130   15.0   0.784   3.292  185.686  43.363442016573508    1.5

H  B  2.80  9.000  20.0   0.310   0.130   15.0   0.784   3.292  185.686  43.363442016573508    2.2

N  H  2.70  9.000  20.0   0.250   0.130   15.0   0.784   3.082   90.589  43.363442016573508    1.5

H  N  2.70  9.000  20.0   0.250   0.130   15.0   0.784   3.082   90.589  43.363442016573508    2.2