LAMMPS (8 Feb 2023)
# sucrose model with LATTE

units           metal
atom_style      full

read_data       data.sucrose
Reading data file ...
  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  45 atoms
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     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 = 0.000 seconds
  read_data CPU = 0.002 seconds

# replicate system if requested

variable        x index 1
variable        y index 1
variable        z index 1

variable        nrep equal v_x*v_y*v_z
if              "${nrep} > 1" then "replicate $x $y $z"

# initialize system

velocity        all create 100.0 87287 loop geom

pair_style      zero 1.0
pair_coeff      * *

neighbor        1.0 bin
neigh_modify    every 1 delay 0 check yes

timestep        0.00025

fix             1 all nve

fix             2 all mdi/qm virial yes elements O C H
fix_modify      2 energy yes

thermo_style    custom step temp pe etotal press

# dynamics

thermo          10
run             100
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 18 19 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes
   Step          Temp          PotEng         TotEng         Press     
         0   100           -251.26616     -250.69742      107.21668    
        10   66.857941     -251.07691     -250.69666     -492.79612    
        20   59.63791      -251.03635     -250.69717     -248.43262    
        30   37.423913     -250.90951     -250.69666      188.29378    
        40   58.409162     -251.0293      -250.6971      -237.97667    
        50   59.243304     -251.0339      -250.69695     -638.8034     
        60   52.981345     -250.99824     -250.69691     -316.59797    
        70   43.705344     -250.9456      -250.69703      85.920691    
        80   38.818553     -250.91757     -250.69679     -13.26722     
        90   53.942805     -251.00391     -250.69711     -245.17309    
       100   49.969604     -250.98104     -250.69684     -243.79969    
Loop time of 8.6113 on 1 procs for 100 steps with 45 atoms

Performance: 0.251 ns/day, 95.681 hours/ns, 11.613 timesteps/s, 522.569 atom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.518e-06  | 7.518e-06  | 7.518e-06  |   0.0 |  0.00
Bond    | 3.387e-06  | 3.387e-06  | 3.387e-06  |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 9.735e-06  | 9.735e-06  | 9.735e-06  |   0.0 |  0.00
Output  | 7.2205e-05 | 7.2205e-05 | 7.2205e-05 |   0.0 |  0.00
Modify  | 8.6112     | 8.6112     | 8.6112     |   0.0 |100.00
Other   |            | 3.922e-05  |            |       |  0.00

Nlocal:             45 ave          45 max          45 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             59 ave          59 max          59 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 59
Ave neighs/atom = 1.3111111
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:08
