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 2 by 2 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 = 0.016 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 = 1053 128
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) = 6.878 | 6.935 | 6.992 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   0.60223729   0.89547569           13           67           75            8            0            0 
     200   0.65253636   0.87662399           18           62           78           16            0            0 
     300   0.51550501    1.0542131           22           58           84           27            1            0 
     400   0.43566766   0.94557633           26           54           90           36            0            0 
     500   0.36269507    1.0386276           31           49           94           45            0            0 
     600   0.32430641   0.99903033           27           53          111           58            0            0 
     700   0.30255299   0.91225991           28           52          121           69            0            0 
     800   0.27189951    0.9747089           28           52          127           75            0            0 
     900   0.25495247    1.0747821           28           52          135           83            0            0 
    1000   0.25950416   0.95256449           32           48          134           86            0            0 
    1100   0.22561248    1.0102255           32           48          147           99            0            0 
    1200    0.1734754   0.99475154           33           47          157          110            0            0 
    1300   0.20081084   0.99873599           36           44          160          116            0            0 
    1400   0.14240417   0.99442152           36           44          164          121            1            0 
    1500   0.15314186   0.94559876           39           41          167          126            0            0 
    1600   0.13574107    1.0484195           43           37          164          127            0            0 
    1700   0.14477789    1.0105172           42           38          166          128            0            0 
    1800   0.13493107    1.0349667           41           39          171          132            0            0 
    1900   0.14849779    0.9994329           33           47          178          131            0            0 
    2000   0.14485171   0.99739608           34           46          183          137            0            0 
Loop time of 3.18871 on 4 procs for 2000 steps with 400 atoms

Performance: 270955.695 tau/day, 627.212 timesteps/s
94.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.086456   | 0.11738    | 0.18562    |  11.8 |  3.68
Bond    | 0.00099182 | 0.0018544  | 0.0030079  |   1.8 |  0.06
Kspace  | 0.77406    | 0.79354    | 0.80895    |   1.5 | 24.89
Neigh   | 0.017894   | 0.017948   | 0.018002   |   0.0 |  0.56
Comm    | 0.029044   | 0.07885    | 0.11432    |  11.3 |  2.47
Output  | 0.00054932 | 0.0009656  | 0.0021319  |   0.0 |  0.03
Modify  | 2.1676     | 2.1706     | 2.1733     |   0.2 | 68.07
Other   |            | 0.007591   |            |       |  0.24

Nlocal:        100.000 ave         110 max          89 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost:        415.000 ave         418 max         411 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs:        1360.75 ave        1872 max        1018 min
Histogram: 1 1 0 0 1 0 0 0 0 1

Total # of neighbors = 5443
Ave neighs/atom = 13.607500
Ave special neighs/atom = 1.1700000
Neighbor list builds = 1492
Dangerous builds = 0
Total wall time: 0:00:03
