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.graphene.boxrel
  triclinic box = (0 0 0) to (10 8 20) with tilt (4.89859e-16 1.22465e-15 1.22465e-15)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  32 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 box/relax iso 0.0 vmax 0.001

fix             2 all latte NULL
fix_modify      2 energy yes

thermo_style    custom   etotal

# minimization

thermo          1
fix 3 all print 1 "Total Energy ="
min_style cg
min_modify dmax 0.1
min_modify line quadratic
minimize        1.0e-4 1.0e-4 10000 10000
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 = 11 9 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/newton/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.779 | 6.779 | 6.779 Mbytes
TotEng 
  -247.46002 
  -247.67224 
  -247.87937 
  -248.08148 
  -248.27865 
  -248.47096 
  -248.65851 
  -248.84137 
  -249.01964 
  -249.19342 
  -249.36281 
  -249.52791 
  -249.68883 
   -249.8457 
  -249.99865 
   -250.1478 
  -250.29332 
  -250.43535 
  -250.57409 
  -250.70972 
  -250.84247 
  -250.97258 
  -251.10035 
   -251.2261 
  -251.35021 
  -251.47314 
  -251.59543 
  -251.71776 
  -251.84096 
   -251.9661 
  -252.09459 
  -252.22833 
  -252.37003 
  -252.52371 
  -252.69578 
  -252.89752 
  -253.15197 
  -253.52044 
  -254.31418 
   -255.6175 
   -256.8162 
   -258.1227 
  -259.38401 
  -260.74831 
  -262.03991 
   -263.5463 
  -264.70486 
  -267.69144 
  -267.88682 
  -269.03519 
  -270.60187 
  -270.65382 
  -270.74279 
  -271.55883 
  -271.81248 
  -271.87529 
  -273.01494 
  -273.23948 
  -273.28719 
  -273.35272 
  -273.41591 
  -273.46274 
  -273.54755 
  -273.58318 
  -273.73111 
  -273.75754 
Loop time of 39.4155 on 1 procs for 65 steps with 32 atoms

1582.4% CPU use with 1 MPI tasks x no OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
        -247.460020579     -273.731112592     -273.757543461
  Force two-norm initial, final = 201.608 9.43485
  Force max component initial, final = 188.924 2.41297
  Final line search alpha, max atom move = 0.000223273 0.00053875
  Iterations, force evaluations = 65 65

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00012159 | 0.00012159 | 0.00012159 |   0.0 |  0.00
Bond    | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Neigh   | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Comm    | 0.00026107 | 0.00026107 | 0.00026107 |   0.0 |  0.00
Output  | 0.0013342  | 0.0013342  | 0.0013342  |   0.0 |  0.00
Modify  | 39.412     | 39.412     | 39.412     |   0.0 | 99.99
Other   |            | 0.00127    |            |       |  0.00

Nlocal:    32 ave 32 max 32 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    48 ave 48 max 48 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 48
Ave neighs/atom = 1.5
Ave special neighs/atom = 0
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:40
