LAMMPS (31 Jul 2019)
  using 1 OpenMP thread(s) per MPI task
# Initialization
units           metal
boundary        p p p
atom_style      full
processors      * * 1     # domain decomposition over x and y

# System and atom definition
# we use different molecule ids for each layer
# so that inter- and intra-layer
# interactions can be specified separately
read_data       gr_hBN_Cstack_2L_noH.data
  orthogonal box = (0 0 0) to (44.583 42.9 100)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1440 atoms
  0 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors
  special bonds CPU = 0.000282049 secs
  read_data CPU = 0.00159025 secs
mass            1 10.8110   # boron    mass (g/mole) | membrane
mass            2 14.0067   # nitrogen mass (g/mole) | membrane
mass            3 12.0107   # carbon   mass (g/mole) | adsorbate
# Separate atom groups
group 		hBN molecule 1
720 atoms in group hBN
group 		gr  molecule 2
720 atoms in group gr

######################## 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
Reading potential file CH.rebo with DATE: 2018-7-3
pair_coeff  * * tersoff            BNC.tersoff B    N    NULL # chemical
Reading potential file BNC.tersoff with DATE: 2013-03-21
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

#### Simulation settings ####
timestep  	0.001
velocity  	all create 300.0 12345 dist gaussian mom yes rot yes
fix       	thermostat all nve

compute   	0 all pair rebo
compute   	1 all pair tersoff
compute   	2 all pair ilp/graphene/hbn
compute   	3 all pair coul/shield
variable  	REBO     equal  c_0
variable  	Tersoff  equal  c_1
variable  	EILP     equal  c_2     # total interlayer energy
variable  	Evdw     equal  c_2[1]  # attractive energy
variable 	Erep     equal  c_2[2]  # repulsive  energy
variable  	Ecoul    equal  c_3

############# Output ##############
thermo          100
thermo_style    custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp

###### Run molecular dynamics ######
run 		1000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18
  ghost atom cutoff = 18
  binsize = 9, bins = 5 5 12
  6 neighbor lists, perpetual/occasional/extra = 6 0 0
  (1) pair rebo, perpetual, skip from (3)
      attributes: full, newton on, ghost
      pair build: skip/ghost
      stencil: none
      bin: none
  (2) pair tersoff, perpetual, skip from (5)
      attributes: full, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) pair ilp/graphene/hbn, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (4) pair coul/shield, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton/skip
      stencil: none
      bin: none
  (5) neighbor class addition, perpetual, copy from (3)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
  (6) neighbor class addition, perpetual, half/full from (5)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 22.52 | 22.52 | 22.52 Mbytes
Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp 
       0   -10707.284   -10763.085    55.801605   -75.247726   -5401.7348   -5322.2781   -39.072409    36.175318   -75.247726            0          300 
     100   -10707.074   -10737.127     30.05353   -73.217322   -5389.9568   -5309.2004   -37.970102     35.24722   -73.217322            0    161.57347 
     200   -10707.016   -10734.932     27.91576   -71.603097   -5389.1294   -5307.7455   -38.056875    33.546222   -71.603097            0    150.08042 
     300   -10707.013   -10734.987    27.973705   -75.082134   -5388.9196   -5308.1165   -37.950947    37.131186   -75.082134            0    150.39194 
     400   -10707.012   -10735.498    28.486171   -76.339871   -5389.1657    -5308.153   -38.179442    38.160429   -76.339871            0    153.14706 
     500   -10707.007   -10734.681    27.674101   -73.312354   -5388.7261   -5307.7384   -38.216944     35.09541   -73.312354            0    148.78121 
     600   -10707.018   -10735.833    28.815132   -71.927763   -5389.0798    -5308.596   -38.157333     33.77043   -71.927763            0    154.91561 
     700    -10707.02   -10735.656    28.635377   -74.679371   -5389.2971   -5308.1866   -38.172002    36.507368   -74.679371            0    153.94921 
     800   -10707.004   -10734.352    27.347425   -76.371288   -5388.5923   -5307.7206   -38.038736    38.332552   -76.371288            0    147.02494 
     900   -10707.014   -10735.832    28.817405   -73.699332   -5388.9674   -5308.7964   -38.068078    35.631254   -73.699332            0    154.92783 
    1000   -10706.995   -10733.562     26.56615   -71.439868   -5388.0186   -5307.4414   -38.101452    33.338415   -71.439868            0    142.82466 
Loop time of 152.66 on 1 procs for 1000 steps with 1440 atoms

Performance: 0.566 ns/day, 42.406 hours/ns, 6.550 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.52     | 152.52     | 152.52     |   0.0 | 99.91
Bond    | 0.00023174 | 0.00023174 | 0.00023174 |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087147   | 0.087147   | 0.087147   |   0.0 |  0.06
Output  | 0.0004189  | 0.0004189  | 0.0004189  |   0.0 |  0.00
Modify  | 0.029972   | 0.029972   | 0.029972   |   0.0 |  0.02
Other   |            | 0.02057    |            |       |  0.01

Nlocal:    1440 ave 1440 max 1440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    140400 ave 140400 max 140400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  280800 ave 280800 max 280800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280800
Ave neighs/atom = 195
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:02:32
