LAMMPS (5 Oct 2016)
# REAX potential for AuO system
# .....

units		real

atom_style	charge
read_data	data.AuO
  orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  960 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AuO O Au
Reading potential file ffield.reax.AuO 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.auo

run		100
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 4 5
Memory usage per processor = 144.382 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -72201.743            0   -72201.743    -166.1947 
     100    69.043346    -72076.31            0   -71878.943    22702.308 
Loop time of 17.7559 on 1 procs for 100 steps with 960 atoms

Performance: 0.122 ns/day, 197.288 hours/ns, 5.632 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.102     | 15.102     | 15.102     |   0.0 | 85.05
Neigh   | 0.49358    | 0.49358    | 0.49358    |   0.0 |  2.78
Comm    | 0.0067561  | 0.0067561  | 0.0067561  |   0.0 |  0.04
Output  | 1.502e-05  | 1.502e-05  | 1.502e-05  |   0.0 |  0.00
Modify  | 2.1525     | 2.1525     | 2.1525     |   0.0 | 12.12
Other   |            | 0.001267   |            |       |  0.01

Nlocal:    960 ave 960 max 960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6708 ave 6708 max 6708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    369128 ave 369128 max 369128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369128
Ave neighs/atom = 384.508
Neighbor list builds = 10
Dangerous builds not checked

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

Total wall time: 0:00:18
