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

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

read_data       data.water
  orthogonal box = (0 0 0) to (6.267 6.267 6.267)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  24 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 = 7 7 7
  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) = 5.629 | 5.629 | 5.629 Mbytes
Step Temp PotEng TotEng Press 
       0            0   -104.95594   -104.95594    48236.006 
      10     336.5303   -105.96026   -104.95976    97997.303 
      20    529.06385   -106.53021   -104.95731    131520.49 
      30    753.62616    -107.1995   -104.95898    49297.371 
      40     716.6565   -107.08802   -104.95741    28307.272 
      50    824.04417   -107.40822   -104.95835    102167.48 
      60    933.56056   -107.73478   -104.95932    92508.792 
      70    851.18518   -107.48766   -104.95711     13993.28 
      80    999.80265   -107.93146   -104.95906    36700.417 
      90    998.77707   -107.92569   -104.95634     107233.7 
     100    1281.4446   -108.76961   -104.95989    49703.193 
Loop time of 10.6388 on 1 procs for 100 steps with 24 atoms

Performance: 0.203 ns/day, 118.209 hours/ns, 9.400 timesteps/s
6459.7% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 |   0.0 |  0.00
Bond    | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 |   0.0 |  0.00
Neigh   | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Comm    | 0.00031829 | 0.00031829 | 0.00031829 |   0.0 |  0.00
Output  | 0.00032401 | 0.00032401 | 0.00032401 |   0.0 |  0.00
Modify  | 10.637     | 10.637     | 10.637     |   0.0 | 99.99
Other   |            | 0.00052    |            |       |  0.00

Nlocal:    24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    77 ave 77 max 77 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    31 ave 31 max 31 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 31
Ave neighs/atom = 1.29167
Ave special neighs/atom = 0
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:10