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)
  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/long 12.0 python 12.0
kspace_style	pppm 1.0e-6

pair_coeff	* * coul/long
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

thermo 10
run 100
PPPM initialization ...
WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321)
  G vector (1/distance) = 0.279652
  grid = 40 40 40
  stencil order = 5
  estimated absolute RMS force accuracy = 0.000394674
  estimated relative force accuracy = 1.18855e-06
  using double precision FFTs
  3d grid and FFT values/proc = 103823 64000
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/long, 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
Per MPI rank memory allocation (min/avg/max) = 41.05 | 41.05 | 41.05 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -16692.369            0   -16692.369    -1289.222 
      10    120.56861   -17769.719            0   -16691.902   -4082.7098 
      20    136.08014   -17884.591            0   -16668.109   -5140.7824 
      30    136.97316   -17874.351            0   -16649.887   -5351.3571 
      40    153.37285   -18001.493            0   -16630.424   -5227.0601 
      50    167.70414   -18105.435            0   -16606.252   -4473.2089 
      60    163.08253    -18037.29            0   -16579.422   -3295.8963 
      70    169.60395   -18067.078            0   -16550.912   -2615.7026 
      80    182.94811   -18155.978            0   -16520.523   -2393.3156 
      90    191.29902   -18197.887            0   -16487.779   -2242.7104 
     100    194.70949   -18195.021            0   -16454.425   -1955.2916 
Loop time of 23.5385 on 1 procs for 100 steps with 4500 atoms

Performance: 0.367 ns/day, 65.385 hours/ns, 4.248 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.642     | 21.642     | 21.642     |   0.0 | 91.94
Bond    | 0.00021696 | 0.00021696 | 0.00021696 |   0.0 |  0.00
Kspace  | 1.5436     | 1.5436     | 1.5436     |   0.0 |  6.56
Neigh   | 0.25623    | 0.25623    | 0.25623    |   0.0 |  1.09
Comm    | 0.024325   | 0.024325   | 0.024325   |   0.0 |  0.10
Output  | 0.00064301 | 0.00064301 | 0.00064301 |   0.0 |  0.00
Modify  | 0.065919   | 0.065919   | 0.065919   |   0.0 |  0.28
Other   |            | 0.005401   |            |       |  0.02

Nlocal:    4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    21216 ave 21216 max 21216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.60176e+06 ave 2.60176e+06 max 2.60176e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2601762
Ave neighs/atom = 578.169
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:24
