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 1 by 1 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 = 3.16114 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -9715.3326            0   -9715.3326   -139.61126 
    3000     527.2578    -9636.206            0   -9472.7539    63.147298 
Loop time of 26.1413 on 1 procs for 3000 steps with 105 atoms

Pair  time (%) = 23.9754 (91.7144)
Neigh time (%) = 0.122616 (0.46905)
Comm  time (%) = 0.048074 (0.1839)
Outpt time (%) = 0.018285 (0.0699468)
Other time (%) = 1.97698 (7.56267)

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    647 ave 647 max 647 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3389 ave 3389 max 3389 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3389
Ave neighs/atom = 32.2762
Neighbor list builds = 300
Dangerous builds = 0
