LAMMPS (22 Jun 2018)
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

# 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             10
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   -104.95596   -104.95596    48235.442 
      10    336.53107   -105.96027   -104.95977    97996.851 
Loop time of 0.912921 on 1 procs for 10 steps with 24 atoms

Performance: 0.237 ns/day, 101.436 hours/ns, 10.954 timesteps/s
6614.5% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 |   0.0 |  0.00
Bond    | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00036955 | 0.00036955 | 0.00036955 |   0.0 |  0.04
Output  | 9.799e-05  | 9.799e-05  | 9.799e-05  |   0.0 |  0.01
Modify  | 0.91199    | 0.91199    | 0.91199    |   0.0 | 99.90
Other   |            | 0.0003812  |            |       |  0.04

Nlocal:    24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    37 ave 37 max 37 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 37
Ave neighs/atom = 1.54167
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

# Clear up previus calculation

clear

# simple CH4 molecule with LATTE

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

read_data       data.ch4
  triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  5 atoms
  0 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors

# 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             10
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 = 20 13 12
  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) = 5.651 | 5.651 | 5.651 Mbytes
Step Temp PotEng TotEng Press 
       0            0   -23.980353   -23.980353    348.02716 
      10    19.123149   -23.990297    -23.98041    18.774332 
Loop time of 0.0415399 on 1 procs for 10 steps with 5 atoms

Performance: 5.200 ns/day, 4.616 hours/ns, 240.732 timesteps/s
6674.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.722e-06  | 5.722e-06  | 5.722e-06  |   0.0 |  0.01
Bond    | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 |   0.0 |  0.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 |   0.0 |  0.04
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.05
Modify  | 0.041394   | 0.041394   | 0.041394   |   0.0 | 99.65
Other   |            | 9.322e-05  |            |       |  0.22

Nlocal:    5 ave 5 max 5 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7 ave 7 max 7 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    10 ave 10 max 10 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10
Ave neighs/atom = 2
Ave special neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:01
