LAMMPS (10 Feb 2021)
  using 1 OpenMP thread(s) per MPI task
# Charge regulation lammps for a polymer chain
units           lj
atom_style      full
neighbor        3.0 bin
read_data       data.chreg-polymer
Reading data file ...
  orthogonal box = (-50.000000 -50.000000 -50.000000) to (50.000000 50.000000 50.000000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  160 atoms
  scanning bonds ...
  1 = max bonds/atom
  reading bonds ...
  79 bonds
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     2 = max # of 1-3 neighbors
     4 = max # of 1-4 neighbors
     6 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.009 seconds

bond_style      harmonic
bond_coeff      1 100 1.122462 # K R0
velocity        all create 1.0 8008 loop geom

pair_style      lj/cut/coul/long 1.122462 20
pair_coeff      * *  1.0 1.0 1.122462 # charges
kspace_style    pppm 1.0e-3
pair_modify     shift yes
dielectric      1.0

#########  VERLET INTEGRATION WITH LANGEVIN THERMOSTAT  ###########
fix             fnve all nve
compute         dtemp all temp
compute_modify  dtemp dynamic yes
fix             fT all langevin 1.0 1.0 1.0 123
fix_modify      fT temp dtemp

fix chareg1 all charge/regulation 2 3 acid_type 1 pH 7.0 pKa 6.5 pIp 3.0 pIm 3.0 temp 1.0 nmc 40 seed 2345
fix chareg2 all charge/regulation 4 5 acid_type 1 pH 7.0 pKa 6.5 pIp 7.0 pIm 7.0 temp 1.0 nmc 40 seed 2345
fix chareg3 all charge/regulation 4 3 pIp 7.0 pIm 3.0 temp 1.0 nmc 20 seed 2345

thermo          100
#               print: step, potential energy, temperature, neutral acids, charged acids, salt cations, salt anions, H+ ions, OH- ions
thermo_style    custom step pe c_dtemp f_chareg1[3] f_chareg1[4] f_chareg1[7] f_chareg1[8] f_chareg2[7] f_chareg2[8]

timestep        0.005
run             2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
  G vector (1/distance) = 0.077106934
  grid = 8 8 8
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00074388331
  estimated relative force accuracy = 0.00074388331
  using double precision FFTW3
  3d grid and FFT values/proc = 2197 512
0 atoms in group FixChargeRegulation:exclusion_group:chareg1
0 atoms in group FixChargeRegulation:exclusion_group:chareg2
0 atoms in group FixChargeRegulation:exclusion_group:chareg3
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 23
  ghost atom cutoff = 23
  binsize = 11.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/coul/long, 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) = 6.962 | 6.962 | 6.962 Mbytes
Step PotEng c_dtemp f_chareg1[3] f_chareg1[4] f_chareg1[7] f_chareg1[8] f_chareg2[7] f_chareg2[8] 
       0   0.50528297            1            0           80           80            0            0            0 
     100   0.61185377   0.95892928           13           67           74            7            0            0 
     200   0.54355177    1.1282424           19           61           76           15            0            0 
     300    0.4519957    1.0764688           20           60           85           26            1            0 
     400   0.41479389   0.99212685           24           56           92           36            0            0 
     500   0.37382446   0.99776674           28           52           98           46            0            0 
     600   0.34785337    1.1115081           28           52          109           57            0            0 
     700   0.34637618    1.0332262           28           52          120           68            0            0 
     800   0.21020932    1.1264036           29           51          125           74            0            0 
     900   0.21246108    1.1168609           30           50          131           81            0            0 
    1000   0.20997475    1.1201478           32           48          132           84            0            0 
    1100    0.1984165    1.0209092           31           49          144           95            0            0 
    1200    0.2061932   0.95880059           35           45          151          106            0            0 
    1300   0.17220376     0.980077           36           44          156          112            0            0 
    1400   0.15671143   0.93535342           37           43          161          118            0            0 
    1500   0.16174665    0.9495928           36           44          168          124            0            0 
    1600   0.11062965   0.94072924           40           40          164          124            0            0 
    1700   0.13002563   0.95010828           38           42          167          125            0            0 
    1800   0.14527814   0.93555342           37           43          172          129            0            0 
    1900   0.17627465   0.96682495           32           48          176          128            0            0 
    2000   0.16497265   0.95226954           33           47          180          133            0            0 
Loop time of 7.45499 on 1 procs for 2000 steps with 393 atoms

Performance: 115895.577 tau/day, 268.277 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    | 0.45607    | 0.45607    | 0.45607    |   0.0 |  6.12
Bond    | 0.0062385  | 0.0062385  | 0.0062385  |   0.0 |  0.08
Kspace  | 2.3257     | 2.3257     | 2.3257     |   0.0 | 31.20
Neigh   | 0.067103   | 0.067103   | 0.067103   |   0.0 |  0.90
Comm    | 0.02577    | 0.02577    | 0.02577    |   0.0 |  0.35
Output  | 0.00087047 | 0.00087047 | 0.00087047 |   0.0 |  0.01
Modify  | 4.5664     | 4.5664     | 4.5664     |   0.0 | 61.25
Other   |            | 0.006848   |            |       |  0.09

Nlocal:        393.000 ave         393 max         393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        749.000 ave         749 max         749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        5359.00 ave        5359 max        5359 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5359
Ave neighs/atom = 13.636132
Ave special neighs/atom = 1.1908397
Neighbor list builds = 1489
Dangerous builds = 0
Total wall time: 0:00:07
