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

pair_coeff	* * coul/long
pair_coeff	* * python potentials.LJCutSPCE OW NULL

pair_modify     table 0

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
PPPM initialization ...
WARNING: Using polynomial approximation 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 = 0.000394206
  estimated relative force accuracy = 1.18714e-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 python, perpetual, skip from (2)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (2) pair coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
pair_write      1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472  0.4236
PPPM initialization ...
WARNING: Using polynomial approximation 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 = 0.000394206
  estimated relative force accuracy = 1.18714e-06
  using double precision FFTs
  3d grid and FFT values/proc = 103823 64000
pair_write      2 2 2000 rsq 0.1 12 spce.table HW-HW  0.4236  0.4236
PPPM initialization ...
WARNING: Using polynomial approximation 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 = 0.000394206
  estimated relative force accuracy = 1.18714e-06
  using double precision FFTs
  3d grid and FFT values/proc = 103823 64000

# 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
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
  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) = 35.26 | 35.26 | 35.26 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -100272.97            0   -100272.97   -1282.0708 
      10    120.61568   -101350.63            0   -100272.39   -4077.5051 
      20    136.11379   -101465.43            0   -100248.65   -5136.5677 
      30    137.01602    -101455.3            0   -100230.46   -5347.8311 
      40      153.424   -101582.46            0   -100210.93   -5223.1676 
      50    167.73654   -101686.24            0   -100186.77   -4468.6687 
      60    163.11642   -101618.16            0   -100159.99   -3291.7815 
      70    169.64512   -101647.89            0   -100131.35    -2611.638 
      80     182.9979   -101737.01            0   -100101.11   -2390.6293 
      90    191.33873   -101778.71            0   -100068.24    -2239.386 
     100     194.7458   -101775.84            0   -100034.92   -1951.9128 
Loop time of 7.60221 on 1 procs for 100 steps with 4500 atoms

Performance: 1.137 ns/day, 21.117 hours/ns, 13.154 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7401     | 5.7401     | 5.7401     |   0.0 | 75.51
Bond    | 0.00017881 | 0.00017881 | 0.00017881 |   0.0 |  0.00
Kspace  | 1.5387     | 1.5387     | 1.5387     |   0.0 | 20.24
Neigh   | 0.2299     | 0.2299     | 0.2299     |   0.0 |  3.02
Comm    | 0.024311   | 0.024311   | 0.024311   |   0.0 |  0.32
Output  | 0.00057936 | 0.00057936 | 0.00057936 |   0.0 |  0.01
Modify  | 0.063158   | 0.063158   | 0.063158   |   0.0 |  0.83
Other   |            | 0.005243   |            |       |  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 = 2601766
Ave neighs/atom = 578.17
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0

shell rm spce.table

Total wall time: 0:00:07
