LAMMPS (18 Jan 2011)
# REAX potential for Fe/O/H system
# .....

units		real

atom_style	charge
read_data	data.FeOH3
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 processor grid
  105 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.Fe_O_C_H 2 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.feoh

run		3000
Memory usage per processor = 3.2417 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -9715.3326            0   -9715.3326   -139.61126 
    3000    528.17911   -9636.1936            0   -9472.4559    115.66644 
Loop time of 32.2966 on 4 procs for 3000 steps with 105 atoms

Pair  time (%) = 20.3011 (62.8582)
Neigh time (%) = 0.0376834 (0.116679)
Comm  time (%) = 1.54638 (4.78805)
Outpt time (%) = 0.0282907 (0.0875967)
Other time (%) = 10.3832 (32.1495)

Nlocal:    26.25 ave 34 max 12 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost:    406.5 ave 460 max 347 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    1108.5 ave 1418 max 452 min
Histogram: 1 0 0 0 0 0 0 1 0 2

Total # of neighbors = 4434
Ave neighs/atom = 42.2286
Neighbor list builds = 300
Dangerous builds = 0
