LAMMPS (18 Jan 2011)
# 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 processor grid
  100 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.V_O_C_H 2 1 3 4

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
Memory usage per processor = 3.16753 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10246.814            0   -10246.814    42.527005 
    3000    519.62589   -10195.211            0   -10041.869   -789.30523 
Loop time of 31.6405 on 1 procs for 3000 steps with 100 atoms

Pair  time (%) = 28.9498 (91.4959)
Neigh time (%) = 0.111138 (0.351253)
Comm  time (%) = 0.0515051 (0.162782)
Outpt time (%) = 0.0176251 (0.0557042)
Other time (%) = 2.51046 (7.93434)

Nlocal:    100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    602 ave 602 max 602 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3385 ave 3385 max 3385 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3385
Ave neighs/atom = 33.85
Neighbor list builds = 300
Dangerous builds = 0
