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

units		real

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

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.V_O_C_H H C O V
Reading potential file ffield.reax.V_O_C_H 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.voh

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 = 16.9211 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10246.825            0   -10246.825    42.256089 
    3000    479.39686   -10186.225            0   -10044.755   -454.82798 
Loop time of 10.4348 on 1 procs for 3000 steps with 100 atoms

Performance: 6.210 ns/day, 3.865 hours/ns, 287.499 timesteps/s
99.2% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2216     | 9.2216     | 9.2216     |   0.0 | 88.37
Neigh   | 0.2757     | 0.2757     | 0.2757     |   0.0 |  2.64
Comm    | 0.015626   | 0.015626   | 0.015626   |   0.0 |  0.15
Output  | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 |   0.0 |  0.00
Modify  | 0.91782    | 0.91782    | 0.91782    |   0.0 |  8.80
Other   |            | 0.004039   |            |       |  0.04

Nlocal:    100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    598 ave 598 max 598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3384 ave 3384 max 3384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3384
Ave neighs/atom = 33.84
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:10