LAMMPS (5 Oct 2016)
# 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 1 by 1 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 ...
  2 neighbor list requests
  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
Memory usage per processor = 17.485 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -7900.2668            0   -7900.2668    60.076093 
    3000    522.42599   -7928.9641            0   -7767.0098   -755.28778 
Loop time of 6.38119 on 1 procs for 3000 steps with 105 atoms

Performance: 10.155 ns/day, 2.363 hours/ns, 470.132 timesteps/s
99.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2711     | 5.2711     | 5.2711     |   0.0 | 82.60
Neigh   | 0.30669    | 0.30669    | 0.30669    |   0.0 |  4.81
Comm    | 0.015599   | 0.015599   | 0.015599   |   0.0 |  0.24
Output  | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 |   0.0 |  0.00
Modify  | 0.78376    | 0.78376    | 0.78376    |   0.0 | 12.28
Other   |            | 0.004036   |            |       |  0.06

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    649 ave 649 max 649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3956 ave 3956 max 3956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3956
Ave neighs/atom = 37.6762
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:06
