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 2 by 2 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 = 3.12726 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10246.814            0   -10246.814    42.527008 
    3000    507.60452   -10189.859            0   -10040.064   -433.64486 
Loop time of 35.267 on 4 procs for 3000 steps with 100 atoms

Pair  time (%) = 21.3274 (60.4741)
Neigh time (%) = 0.0317798 (0.090112)
Comm  time (%) = 1.31544 (3.72995)
Outpt time (%) = 0.018347 (0.0520231)
Other time (%) = 12.574 (35.6538)

Nlocal:    25 ave 38 max 11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:    371.25 ave 453 max 285 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    1087 ave 1787 max 421 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 4348
Ave neighs/atom = 43.48
Neighbor list builds = 300
Dangerous builds = 0
