LAMMPS (5 Oct 2016)
# 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)
  1 by 1 by 1 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: Resetting reneighboring criteria during minimization (../min.cpp:168)
EwaldDisp initialization ...
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
  G vector = 0.269426
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ...
  4 neighbor list requests
  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
  vectors: nbox = 6, nkvec = 478
Memory usage per processor = 17.039 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 0.434716 on 1 procs for 4 steps with 1400 atoms

98.4% CPU use with 1 MPI tasks x no 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    | 0.35925    | 0.35925    | 0.35925    |   0.0 | 82.64
Bond    | 0.00031662 | 0.00031662 | 0.00031662 |   0.0 |  0.07
Kspace  | 0.074097   | 0.074097   | 0.074097   |   0.0 | 17.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00059676 | 0.00059676 | 0.00059676 |   0.0 |  0.14
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.0004592  |            |       |  0.11

Nlocal:    1400 ave 1400 max 1400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10804 ave 10804 max 10804 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    596960 ave 596960 max 596960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.19392e+06 ave 1.19392e+06 max 1.19392e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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 (../pair.cpp:216)
  G vector = 0.269426
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216)
Neighbor list info ...
  4 neighbor list requests
  update every 1 steps, delay 5 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
Memory usage per processor = 16.664 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 7.88523 on 1 procs for 100 steps with 1400 atoms

Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9318     | 6.9318     | 6.9318     |   0.0 | 87.91
Bond    | 0.0063558  | 0.0063558  | 0.0063558  |   0.0 |  0.08
Kspace  | 0.81841    | 0.81841    | 0.81841    |   0.0 | 10.38
Neigh   | 0.1015     | 0.1015     | 0.1015     |   0.0 |  1.29
Comm    | 0.013201   | 0.013201   | 0.013201   |   0.0 |  0.17
Output  | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 |   0.0 |  0.00
Modify  | 0.0064344  | 0.0064344  | 0.0064344  |   0.0 |  0.08
Other   |            | 0.007411   |            |       |  0.09

Nlocal:    1400 ave 1400 max 1400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10843 ave 10843 max 10843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    595307 ave 595307 max 595307 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.19061e+06 ave 1.19061e+06 max 1.19061e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

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: 0:00:08
