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	python 12.0
pair_coeff	* * py_pot.LJCutSPCE OW HW

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 only lj/cut table for the oxygen atoms from python
shell rm -f spce.table
WARNING: Shell command 'rm' failed with error 'No such file or directory' (../input.cpp:1285)
WARNING: Shell command 'rm' failed with error 'No such file or directory' (../input.cpp:1285)
pair_write      1 1 2000 rsq 0.1 12 spce.table OW-OW
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 python, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard

# switch to tabulated potential with long-range coulomb as overlay
pair_style      hybrid/overlay coul/long 12.0 table linear 2000
kspace_style	pppm 1.0e-6
pair_coeff      * * coul/long
pair_coeff      1 1 table spce.table OW-OW

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 table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 36.47 | 36.47 | 36.47 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -16690.032            0   -16690.032   -1268.9538 
      10    120.58553   -17767.504            0   -16689.536   -4063.8589 
      20    136.11736   -17882.557            0   -16665.742   -5124.6758 
      30    137.00764   -17872.318            0   -16647.545   -5337.2022 
      40    153.38868   -17999.269            0   -16628.059   -5213.6001 
      50    167.70342    -18103.06            0   -16603.883   -4460.6632 
      60    163.07134   -18034.856            0   -16577.088   -3285.0037 
      70    169.59286   -18064.636            0    -16548.57    -2606.407 
      80    182.92893   -18153.499            0   -16518.215   -2385.5152 
      90     191.2793   -18195.356            0   -16485.425   -2235.3701 
     100    194.68587   -18192.458            0   -16452.073   -1948.3746 
Loop time of 7.90705 on 1 procs for 100 steps with 4500 atoms

Performance: 1.093 ns/day, 21.964 hours/ns, 12.647 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0343     | 6.0343     | 6.0343     |   0.0 | 76.32
Bond    | 0.00019622 | 0.00019622 | 0.00019622 |   0.0 |  0.00
Kspace  | 1.5311     | 1.5311     | 1.5311     |   0.0 | 19.36
Neigh   | 0.246      | 0.246      | 0.246      |   0.0 |  3.11
Comm    | 0.023937   | 0.023937   | 0.023937   |   0.0 |  0.30
Output  | 0.00060368 | 0.00060368 | 0.00060368 |   0.0 |  0.01
Modify  | 0.065543   | 0.065543   | 0.065543   |   0.0 |  0.83
Other   |            | 0.005364   |            |       |  0.07

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:    2.60177e+06 ave 2.60177e+06 max 2.60177e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2601769
Ave neighs/atom = 578.171
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0

shell rm spce.table

Total wall time: 0:00:08
