LAMMPS (4 May 2017)
  using 1 OpenMP thread(s) per MPI task
units		real
atom_style	full

read_data	data.spce
  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  4500 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  3000 bonds
  reading angles ...
  1500 angles
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors

pair_style	hybrid/overlay coul/cut 12.0 python 12.0

pair_coeff	* * coul/cut
pair_coeff	* * python py_pot.LJCutSPCE OW NULL

bond_style	harmonic
angle_style	harmonic
dihedral_style	none
improper_style	none

bond_coeff	1 1000.00 1.000
angle_coeff	1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 1.0
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  2 = max # of special neighbors

neighbor        2.0 bin

fix		1 all shake 0.0001 20 0 b 1 a 1
  0 = # of size 2 clusters
  0 = # of size 3 clusters
  0 = # of size 4 clusters
  1500 = # of frozen angles
fix		2 all nvt temp 300.0 300.0 100.0

# create combined lj/coul table for all atom types
# generate tabulated potential from python variant
pair_write      1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair coul/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair python, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
pair_write      1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472  0.4236
pair_write      2 2 2000 rsq 0.1 12 spce.table HW-HW  0.4236  0.4236

# switch to tabulated potential
pair_style      table linear 2000 pppm
pair_coeff      1 1 spce.table OW-OW
pair_coeff      1 2 spce.table OW-HW
pair_coeff      2 2 spce.table HW-HW

thermo 10
run 100
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair table, 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) = 9.962 | 9.963 | 9.963 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -18284.922            0   -18284.922   -2080.7739 
      10    146.83806   -19552.072            0   -18239.421     -4865.31 
      20    183.15761   -18706.872            0   -17069.543   -4865.6695 
      30    205.96203   -18901.541            0   -17060.354   -4454.8634 
      40    241.62768   -18323.117            0   -16163.099   -3269.1475 
      50    265.98384   -19883.562            0   -17505.813   -2788.5194 
      60    274.01897   -21320.575            0   -18870.996   -2387.0708 
      70     288.7601   -19849.269            0   -17267.913    -1235.818 
      80    300.64724   -20958.602            0   -18270.981   -1714.7988 
      90    304.19113     -21580.4            0   -18861.099   -2144.1614 
     100    304.22027   -21239.014            0   -18519.452   -2092.6759 
Loop time of 1.7361 on 4 procs for 100 steps with 4500 atoms

Performance: 4.977 ns/day, 4.823 hours/ns, 57.600 timesteps/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4424     | 1.5149     | 1.6066     |   5.3 | 87.26
Bond    | 8.9407e-05 | 0.00010258 | 0.00012374 |   0.0 |  0.01
Neigh   | 0.064205   | 0.064241   | 0.064295   |   0.0 |  3.70
Comm    | 0.023643   | 0.1155     | 0.18821    |  19.2 |  6.65
Output  | 0.00038004 | 0.00042355 | 0.00054145 |   0.0 |  0.02
Modify  | 0.037507   | 0.037787   | 0.038042   |   0.1 |  2.18
Other   |            | 0.003148   |            |       |  0.18

Nlocal:    1125 ave 1162 max 1098 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost:    12267.8 ave 12302 max 12238 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs:    649416 ave 681458 max 630541 min
Histogram: 1 0 2 0 0 0 0 0 0 1

Total # of neighbors = 2597662
Ave neighs/atom = 577.258
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0

shell rm spce.table

Total wall time: 0:00:01
