LAMMPS (27 Nov 2018)
  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
  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
  reading bonds ...
  560 bonds
  1 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors

pair_style      hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
pair_coeff      * * nb3b/harmonic MOH.nb3b.harmonic M O H
Reading 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
  1 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  1 = max # of special neighbors

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
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218)
  G vector = 0.269426   accuracy = 0.0332064
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218)
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
      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) = 20.64 | 21.18 | 22.02 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   -61505.983            0            0   -61505.983    198.11978            0            0            0    5426.6842   -20935.868   -46194.919    979.72822      22.5907       22.359      23.4708            0            0            0    11855.229 
       4   -61506.604            0            0   -61506.604    198.69671            0            0            0    5460.0893   -20970.348   -46195.042      1657.43      22.5907       22.359      23.4708            0            0            0    11855.229 
Loop time of 0.164255 on 4 procs for 4 steps with 1400 atoms

99.1% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
           -61505.9829     -61506.5882615       -61506.60415
  Force two-norm initial, final = 17.893 3.40909
  Force max component initial, final = 0.757547 0.131738
  Final line search alpha, max atom move = 0.394559 0.0519786
  Iterations, force evaluations = 4 8

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.11101    | 0.12473    | 0.13747    |   3.3 | 75.93
Bond    | 5.8889e-05 | 6.2823e-05 | 6.6757e-05 |   0.0 |  0.04
Kspace  | 0.025273   | 0.036047   | 0.047969   |   5.3 | 21.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.001081   | 0.0030527  | 0.0048478  |   2.8 |  1.86
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.000367   |            |       |  0.22

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:218)
  G vector = 0.269426   accuracy = 0.0332064
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218)
Per MPI rank memory allocation (min/avg/max) = 20.26 | 20.8 | 21.65 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   -60263.898    1242.7057          298   -61506.604    198.69671            0            0            0    5460.0893   -20970.348   -46195.042    6449.1472      22.5907       22.359      23.4708            0            0            0    11855.229 
      50   -58769.885    1186.4036    284.49881   -59956.289    309.92499            0            0            0    6168.8458   -20249.062   -46185.998    21737.807      22.5907       22.359      23.4708            0            0            0    11855.229 
     100   -58865.196    1242.7057          298   -60107.902    371.56168            0            0            0    6422.4016   -20716.005    -46185.86    22887.006      22.5907       22.359      23.4708            0            0            0    11855.229 
     104   -58865.334    1260.1244      302.177   -60125.458    386.24491            0            0            0    6377.3686   -20705.327   -46183.745     19154.01      22.5907       22.359      23.4708            0            0            0    11855.229 
Loop time of 3.0299 on 4 procs for 100 steps with 1400 atoms

Performance: 2.852 ns/day, 8.416 hours/ns, 33.004 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.424      | 2.5288     | 2.6552     |   6.3 | 83.46
Bond    | 0.0011241  | 0.0011699  | 0.0011907  |   0.1 |  0.04
Kspace  | 0.24584    | 0.25484    | 0.26259    |   1.5 |  8.41
Neigh   | 0.031059   | 0.031067   | 0.031075   |   0.0 |  1.03
Comm    | 0.070014   | 0.19745    | 0.30262    |  22.7 |  6.52
Output  | 0.00011683 | 0.0002265  | 0.00050616 |   0.0 |  0.01
Modify  | 0.0022085  | 0.0030763  | 0.0039916  |   1.3 |  0.10
Other   |            | 0.01331    |            |       |  0.44

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 = 850.439
Ave special neighs/atom = 0.8
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:03
