LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
# test of NB3B pair style with pair hybrid and KSpace solver

units           real
atom_style      full

bond_style      morse
angle_style     none
dihedral_style  none
improper_style  none

read_data       data.nb3b
Reading data file ...
  orthogonal box = (0 0 0) to (22.5907 22.359 23.4708)
  2 by 1 by 2 MPI processor grid
  reading atoms ...
  1400 atoms
  scanning bonds ...
  1 = max bonds/atom
  orthogonal box = (0 0 0) to (22.5907 22.359 23.4708)
  2 by 1 by 2 MPI processor grid
  reading bonds ...
  560 bonds
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     1 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.007 seconds

pair_style      hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
pair_coeff      * * nb3b/harmonic MOH.nb3b.harmonic M O H
Reading nb3n/harmonic potential file MOH.nb3b.harmonic with DATE: 2016-07-29
pair_modify     mix arithmetic

pair_coeff      1 1 lj/cut/coul/long 0.000000903 5.264325869
pair_coeff      1 2 lj/cut/coul/long 0.000374621 4.214922978
pair_coeff      1 3 lj/cut/coul/long 0 2.632162934
pair_coeff      2 2 lj/cut/coul/long 0.155416412 3.165520088
pair_coeff      2 3 lj/cut/coul/long 0 1.582760044
pair_coeff      3 3 lj/cut/coul/long 0 0

kspace_style    ewald/disp 0.0001

neighbor        2.0 bin
neigh_modify    delay 5
special_bonds   lj/coul 0.0 0.0 1.0
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        1       
  special bond factors coul:  0        0        1       
     1 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds

thermo_style    custom step etotal ke temp pe ebond eangle edihed eimp                 evdwl ecoul elong press lx ly lz xy xz yz vol

timestep        1.0
run_style       respa 2 2 pair 1 kspace 2
Respa levels:
  1 = bond angle dihedral improper pair
  2 = kspace

thermo          50

### Minimize forces in structure ###

minimize        1.0e-06 1.0e-08 1000 10000
Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:246)
  G vector = 0.26942562,   accuracy = 0.033206371
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:246)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 4 4 4
  4 neighbor lists, perpetual/occasional/extra = 4 0 0
  (1) pair nb3b/harmonic, perpetual
      attributes: full, newton on
      pair build: full/bin
      stencil: full/bin/3d
      bin: standard
  (2) pair lj/cut/coul/long, perpetual, half/full from (1)
      attributes: half, newton on, cut 12
      pair build: halffull/newton
      stencil: none
      bin: none
  (3) pair nb3b/harmonic, perpetual, copy from (1)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
  (4) pair lj/cut/coul/long, perpetual, copy from (2)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
  vectors: nbox = 6, nkvec = 478
Per MPI rank memory allocation (min/avg/max) = 21.25 | 21.63 | 22.01 Mbytes
   Step         TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press            Lx             Ly             Lz             Xy             Xz             Yz           Volume    
         0  -61505.991      0              0             -61505.991      198.11978      0              0              0              5426.6842     -20935.876     -46194.919      979.71007      22.5907        22.359         23.4708        0              0              0              11855.229    
         4  -61506.602      0              0             -61506.602      198.6967       0              0              0              5460.0889     -20970.345     -46195.042      1657.4306      22.5907        22.359         23.4708        0              0              0              11855.229    
Loop time of 0.0446771 on 4 procs for 4 steps with 1400 atoms

98.9% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -61505.9911741113  -61506.5851953507  -61506.6015316478
  Force two-norm initial, final = 17.89298 3.4090514
  Force max component initial, final = 0.75754389 0.13173679
  Final line search alpha, max atom move = 0.39456317 0.051978484
  Iterations, force evaluations = 4 8

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.029286   | 0.032816   | 0.036452   |   1.9 | 73.45
Bond    | 1.574e-05  | 1.8796e-05 | 2.2372e-05 |   0.0 |  0.04
Kspace  | 0.0074973  | 0.010603   | 0.013633   |   2.8 | 23.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00059007 | 0.0011245  | 0.0016266  |   1.3 |  2.52
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0001147  |            |       |  0.26

Nlocal:            350 ave         399 max         305 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost:           6602 ave        6647 max        6553 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs:         149240 ave      170954 max      129384 min
Histogram: 1 1 0 0 0 0 0 1 0 1
FullNghs:       298480 ave      340157 max      260160 min
Histogram: 1 1 0 0 0 0 0 0 1 1

Total # of neighbors = 1193920
Ave neighs/atom = 852.8
Ave special neighs/atom = 0.8
Neighbor list builds = 0
Dangerous builds = 0

### Run NVE to equilibrate velocities ###

velocity        all create 298.0 4928459 mom yes rot yes dist gaussian

fix             1 all nve
fix             2 all temp/rescale 10 298.0 298.0 25.0 1.0

run             100
EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:246)
  G vector = 0.26942562,   accuracy = 0.033206371
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:246)
Per MPI rank memory allocation (min/avg/max) = 20.87 | 21.26 | 21.64 Mbytes
   Step         TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press            Lx             Ly             Lz             Xy             Xz             Yz           Volume    
         4  -60263.896      1242.7057      298           -61506.602      198.6967       0              0              0              5460.0889     -20970.345     -46195.042      6449.1478      22.5907        22.359         23.4708        0              0              0              11855.229    
        50  -58769.885      1186.4038      284.49884     -59956.289      309.92492      0              0              0              6168.8463     -20249.062     -46185.998      21737.824      22.5907        22.359         23.4708        0              0              0              11855.229    
       100  -58865.195      1242.7057      298           -60107.901      371.56165      0              0              0              6422.4017     -20716.005     -46185.86       22887.014      22.5907        22.359         23.4708        0              0              0              11855.229    
       104  -58865.333      1260.1244      302.177       -60125.458      386.24497      0              0              0              6377.369      -20705.327     -46183.745      19154.017      22.5907        22.359         23.4708        0              0              0              11855.229    
Loop time of 0.75725 on 4 procs for 100 steps with 1400 atoms

Performance: 11.410 ns/day, 2.103 hours/ns, 132.057 timesteps/s, 184.880 katom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.57942    | 0.61165    | 0.64758    |   4.0 | 80.77
Bond    | 0.00030734 | 0.00032364 | 0.000335   |   0.0 |  0.04
Kspace  | 0.070363   | 0.073109   | 0.075624   |   0.8 |  9.65
Neigh   | 0.010231   | 0.010233   | 0.010235   |   0.0 |  1.35
Comm    | 0.021237   | 0.057323   | 0.089689   |  13.1 |  7.57
Output  | 4.5658e-05 | 5.7445e-05 | 8.0173e-05 |   0.0 |  0.01
Modify  | 0.00062477 | 0.00085289 | 0.0011287  |   0.0 |  0.11
Other   |            | 0.003697   |            |       |  0.49

Nlocal:            350 ave         357 max         340 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost:        6639.25 ave        6657 max        6627 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs:         148827 ave      152055 max      145212 min
Histogram: 1 0 0 0 0 2 0 0 0 1
FullNghs:       297654 ave      303283 max      288784 min
Histogram: 1 0 0 0 0 0 1 1 0 1

Total # of neighbors = 1190614
Ave neighs/atom = 850.43857
Ave special neighs/atom = 0.8
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:00
