LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# coarse grained SDS surfactant monolayer

units           real
dimension       3
atom_style      full
processors  * * 1

pair_style hybrid/overlay  lj/sdk 15.0  coul/long 26.5
bond_style      harmonic
angle_style     sdk
special_bonds   lj/coul 0.0 0.0 1.0

read_data       data.sds.gz
  orthogonal box = (-27.713 -27.713 -200) to (193.991 83.139 200)
  4 by 1 by 1 MPI processor grid
  reading atoms ...
  31280 atoms
  reading velocities ...
  31280 velocities
  scanning bonds ...
  1 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  4096 bonds
  reading angles ...
  3072 angles
  2 = max # of 1-2 neighbors
  2 = max # of 1-3 neighbors
  4 = max # of special neighbors

pair_coeff  1     4    coul/long # SO4  SOD
pair_coeff  4     4    coul/long # SOD  SOD
pair_coeff  1     1    lj/sdk  lj9_6  0.7000 4.3210 # SO4  SO4
pair_coeff  1     2    lj/sdk  lj9_6  0.3830 4.4135 # SO4  CM
pair_coeff  1     3    lj/sdk  lj9_6  0.4050 4.4530 # SO4  CT
pair_coeff  1     4    lj/sdk  lj12_4 1.1000 4.1000 # SO4  SOD
pair_coeff  1     5    lj/sdk  lj12_4 1.1000 4.1000 # SO4  W
pair_coeff  2     2    lj/sdk  lj9_6  0.4200 4.5060 # CM   CM
pair_coeff  2     3    lj/sdk  lj9_6  0.4440 4.5455 # CT   CM
pair_coeff  2     4    lj/sdk  lj12_4 0.3400 4.4385 # SOD  CM
pair_coeff  2     5    lj/sdk  lj12_4 0.3400 4.4385 # W    CM
pair_coeff  3     3    lj/sdk  lj9_6  0.4690 4.5850 # CT   CT
pair_coeff  3     4    lj/sdk  lj12_4 0.3600 4.4780 # SOD  CT
pair_coeff  3     5    lj/sdk  lj12_4 0.3600 4.4780 # W    CT
pair_coeff  4     4    lj/sdk  lj12_4 0.3500 4.3710 # SOD  SOD
pair_coeff  4     5    lj/sdk  lj12_4 0.8950 4.3710 # SOD  W
pair_coeff  5     5    lj/sdk  lj12_4 0.8950 4.3710 # W    W


group charged   type 1 4
2048 atoms in group charged
atom_modify     first charged

kspace_style    pppm/cg 0.00001
kspace_modify   order 3

comm_modify     mode multi
neighbor        2.0 multi
neigh_modify    delay 4 every 2 check yes

timestep        10.0

fix             1 all nvt temp 310.0 310.0 100.0

thermo          10

run              100
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.0416781
  grid = 8 4 12
  stencil order = 3
  estimated absolute RMS force accuracy = 0.00248777
  estimated relative force accuracy = 7.49185e-06
  using double precision FFTs
  3d grid and FFT values/proc = 525 96
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 28.5
  ghost atom cutoff = 28.5
  binsize = 8.5, bins = 27 14 48
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/sdk, perpetual
      attributes: half, newton on
      pair build: half/multi/newton
      stencil: half/multi/3d/newton
      bin: standard
  (2) pair coul/long, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  PPPM/cg optimization cutoff: 1e-05
  Total charged atoms: 6.5%
  Min/max charged atoms/proc: 6.4% 6.7%
Per MPI rank memory allocation (min/avg/max) = 17.48 | 17.48 | 17.48 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0     310.0934   -249339.72    2566.2036   -217861.41   -25.664516 
      10    310.88051    -249369.1    2549.1166   -217834.49   -29.095262 
      20    310.33025   -249325.09    2543.0138   -217847.89   -30.069751 
      30    308.24273   -249331.54    2604.3227   -217987.66   -28.033129 
      40    309.41339    -249363.5    2560.6727   -217954.13   -25.802838 
      50    309.16857   -249071.94    2571.9117   -217674.15   -17.946457 
      60    312.67237   -249288.77    2621.0185   -217515.19   -25.723545 
      70    310.13623   -249262.32     2595.874   -217750.35   -26.276067 
      80    310.60448   -249415.99    2596.6752   -217859.56   -27.942924 
      90    309.63209   -249403.14    2606.3186   -217927.73   -24.456575 
     100    309.40793   -249341.62    2599.6402   -217893.79   -22.554823 
Loop time of 2.54454 on 4 procs for 100 steps with 31280 atoms

Performance: 33.955 ns/day, 0.707 hours/ns, 39.300 timesteps/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.8639     | 1.8913     | 1.9283     |   1.8 | 74.33
Bond    | 0.0092797  | 0.0094567  | 0.0095828  |   0.1 |  0.37
Kspace  | 0.018389   | 0.056616   | 0.084424   |  10.7 |  2.23
Neigh   | 0.53553    | 0.53569    | 0.53605    |   0.0 | 21.05
Comm    | 0.023819   | 0.02433    | 0.02506    |   0.3 |  0.96
Output  | 0.00058866 | 0.00084978 | 0.0016243  |   0.0 |  0.03
Modify  | 0.021841   | 0.022059   | 0.022308   |   0.1 |  0.87
Other   |            | 0.004233   |            |       |  0.17

Nlocal:    7820 ave 7866 max 7774 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost:    9179.5 ave 9199 max 9157 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs:    850419 ave 853627 max 846921 min
Histogram: 1 0 1 0 0 0 0 0 1 1

Total # of neighbors = 3401676
Ave neighs/atom = 108.749
Ave special neighs/atom = 0.458312
Neighbor list builds = 10
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:02
