LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for ZnOH2 system
# .....

units		real

atom_style	charge
read_data	data.ZnOH2
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  105 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.ZnOH H O Zn
Reading potential file ffield.reax.ZnOH with DATE: 2011-02-18

neighbor	2 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep	0.25

#dump		1 all atom 30 dump.reax.znoh

run		3000
Neighbor list info ...
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 11.28 | 12.77 | 14.21 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -7900.2668            0   -7900.2668    60.076093 
    3000    538.25796   -7935.6159            0   -7768.7536   -525.47078 
Loop time of 4.48824 on 4 procs for 3000 steps with 105 atoms

Performance: 14.438 ns/day, 1.662 hours/ns, 668.414 timesteps/s
97.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1031     | 3.1698     | 3.2378     |   3.3 | 70.62
Neigh   | 0.16642    | 0.20502    | 0.25003    |   6.6 |  4.57
Comm    | 0.074932   | 0.14224    | 0.21025    |  15.6 |  3.17
Output  | 0.00011349 | 0.00011736 | 0.00012231 |   0.0 |  0.00
Modify  | 0.92089    | 0.96736    | 1.0083     |   3.2 | 21.55
Other   |            | 0.003731   |            |       |  0.08

Nlocal:    26.25 ave 45 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:    399 ave 509 max 295 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs:    1151.5 ave 2066 max 701 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 4606
Ave neighs/atom = 43.8667
Neighbor list builds = 300
Dangerous builds not checked

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:04
