LAMMPS (11 May 2018)
# simple sucrose model with LATTE

units		metal
atom_style	full
atom_modify     sort 0 0.0    # turn off sorting of the coordinates

read_data       data.sucrose
  orthogonal box = (0 0 0) to (17.203 18.009 21.643)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  45 atoms
  0 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors

# 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 0.0 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 latte NULL
fix_modify      2 energy yes

thermo_style    custom step temp pe etotal press

# dynamics

thermo          10
run		100
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/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.5064 | 0.5064 | 0.5064 Mbytes
Step Temp PotEng TotEng Press 
       0            0   -251.26617   -251.26617    16.617234 
      10  0.025263709   -251.26631   -251.26617    8.0576708 
      20  0.034232467   -251.26636   -251.26617    1.6673442 
      30  0.059079556    -251.2665   -251.26617    11.058458 
      40  0.055499766   -251.26648   -251.26617    14.837775 
      50  0.058499509    -251.2665   -251.26617    6.7183113 
      60  0.071094535   -251.26657   -251.26617    6.6133687 
      70  0.084309439   -251.26665   -251.26617    12.372721 
      80    0.1089929   -251.26679   -251.26617    8.8355516 
      90   0.11378257   -251.26681   -251.26617    5.1177922 
     100   0.13003966   -251.26691   -251.26617    8.2431185 
Loop time of 27.8386 on 1 procs for 100 steps with 45 atoms

Performance: 0.078 ns/day, 309.318 hours/ns, 3.592 timesteps/s
1799.6% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 |   0.0 |  0.00
Bond    | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016689 | 0.00016689 | 0.00016689 |   0.0 |  0.00
Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
Modify  | 27.837     | 27.837     | 27.837     |   0.0 |100.00
Other   |            | 0.0005403  |            |       |  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 = 1.31111
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:28
