LAMMPS (3 Aug 2022)
# initialisation

units             metal
dimension         3
boundary          p p s
atom_style        full
special_bonds     lj 1 1 1
neigh_modify      every 5 delay 0 check yes
newton            on

read_data         data.film_mesocnt
Reading data file ...
  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  79596 atoms
  scanning bonds ...
  1 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  79200 bonds
  reading angles ...
  78804 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    1        1        1       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     2 = max # of 1-3 neighbors
     4 = max # of 1-4 neighbors
     6 = max # of special neighbors
  special bonds CPU = 0.005 seconds
  read_data CPU = 0.156 seconds

# force field

bond_style        mesocnt
bond_coeff        1 C 10 10 10

angle_style       mesocnt
angle_coeff       1 buckling C 10 10 10

pair_style        mesocnt 40 chain
pair_coeff        * * C_10_10.mesocnt 1
Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12

# output

compute         epair all pe pair
compute         ebond all pe bond
compute         eangle all pe angle

compute         epair_atom all pe/atom pair
compute         ebond_atom all pe/atom bond
compute         eangle_atom all pe/atom angle

fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes

thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
thermo 10
#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled

# simulation setup

velocity        all create 600.0 2022 loop geom
timestep        0.01
fix             nvt all nvt temp 300.0 300.0 1

run             100
Neighbor list info ...
  update: every = 5 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 42
  ghost atom cutoff = 42
  binsize = 21, bins = 239 239 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair mesocnt, perpetual
      attributes: full, newton on
      pair build: full/bin
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.47 | 16.58 | 16.89 Mbytes
   Step          Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
         0   600            1355.8735      6173.0767     -4817.2032      28.668731      21.29199      -4867.1639    
        10   389.92732      1373.1839      4011.7521     -2638.5683      848.77485      1387.6166     -4874.9597    
        20   311.7468       1388.0161      3207.3949     -1819.3788      1211.534       1868.6817     -4899.5945    
        30   291.75586      1385.2114      3001.7189     -1616.5075      1184.1423      2133.2088     -4933.8586    
        40   320.42607      1364.2644      3296.6912     -1932.4267      951.62534      2088.33       -4972.382     
        50   341.37701      1346.0547      3512.2441     -2166.1894      956.59158      1891.9196     -5014.7005    
        60   333.15461      1337.5518      3427.6483     -2090.0965      1137.7331      1825.9946     -5053.8242    
        70   324.47061      1328.7153      3338.3033     -2009.588       1133.3639      1953.8288     -5096.7807    
        80   324.39487      1315.4948      3337.5241     -2022.0293      979.16213      2141.4697     -5142.6611    
        90   323.39973      1302.3471      3327.2856     -2024.9385      972.70286      2185.7686     -5183.41      
       100   322.73067      1289.0538      3320.402      -2031.3482      1100.1024      2088.3804     -5219.831     
Loop time of 1.25052 on 4 procs for 100 steps with 79596 atoms

Performance: 69.091 ns/day, 0.347 hours/ns, 79.967 timesteps/s
99.6% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.87036    | 0.97558    | 1.1135     |   9.0 | 78.01
Bond    | 0.071751   | 0.076357   | 0.084244   |   1.7 |  6.11
Neigh   | 0.023232   | 0.023239   | 0.023244   |   0.0 |  1.86
Comm    | 0.0046002  | 0.15227    | 0.26319    |  24.1 | 12.18
Output  | 0.00032696 | 0.00037811 | 0.00045537 |   0.0 |  0.03
Modify  | 0.019263   | 0.020646   | 0.023155   |   1.1 |  1.65
Other   |            | 0.00204    |            |       |  0.16

Nlocal:          19899 ave       21951 max       18670 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Nghost:         1323.5 ave        1412 max        1255 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:       283424 ave      325466 max      258171 min
Histogram: 1 0 2 0 0 0 0 0 0 1

Total # of neighbors = 1133696
Ave neighs/atom = 14.243128
Ave special neighs/atom = 5.9402985
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:02
