LAMMPS (27 Nov 2018)
  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)
  1 by 1 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
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      2 2 2000 rsq 0.1 12 spce.table HW-HW  0.4236  0.4236
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

# switch to tabulated potential
pair_style      table linear 2000 pppm
pair_coeff      1 1 spce.table OW-OW
WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:481)
pair_coeff      1 2 spce.table OW-HW
WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:481)
pair_coeff      2 2 spce.table HW-HW
WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr.
  Should only be flagged at inflection points (src/pair_table.cpp:481)

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) = 25.18 | 25.18 | 25.18 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -18173.499            0   -18173.499   -2019.6011 
      10    146.87683   -19431.334            0   -18118.336    -4804.774 
      20    183.13008   -19192.694            0   -17555.612    -5105.075 
      30    205.91102   -18124.567            0   -16283.836   -4052.5955 
      40    241.34432   -18154.089            0   -15996.604   -3187.3994 
      50    265.93905   -19712.779            0   -17335.431   -2716.3264 
      60    273.67861   -21092.479            0   -18645.943   -2266.2648 
      70    288.39213   -19794.592            0   -17216.526   -1207.5782 
      80    300.36209    -20235.73            0   -17550.658   -1345.2669 
      90     303.8567   -21670.331            0    -18954.02   -2207.0831 
     100    304.10875   -19847.214            0   -17128.649   -1431.7749 
Loop time of 5.78394 on 1 procs for 100 steps with 4500 atoms

Performance: 1.494 ns/day, 16.066 hours/ns, 17.289 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4417     | 5.4417     | 5.4417     |   0.0 | 94.08
Bond    | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 |   0.0 |  0.00
Neigh   | 0.26895    | 0.26895    | 0.26895    |   0.0 |  4.65
Comm    | 0.019179   | 0.019179   | 0.019179   |   0.0 |  0.33
Output  | 0.00039768 | 0.00039768 | 0.00039768 |   0.0 |  0.01
Modify  | 0.050508   | 0.050508   | 0.050508   |   0.0 |  0.87
Other   |            | 0.003098   |            |       |  0.05

Nlocal:    4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21269 ave 21269 max 21269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.59772e+06 ave 2.59772e+06 max 2.59772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2597720
Ave neighs/atom = 577.271
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0

shell rm spce.table

Total wall time: 0:00:06
