LAMMPS (1 Feb 2014)
# 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 MPI processor grid
  reading atoms ...
  105 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.Fe_O_C_H H O Fe

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 = 11.4214 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -9715.3326            0   -9715.3326   -139.61126 
    3000    525.49762   -9635.4571            0   -9472.5506    115.12726 
Loop time of 3.92556 on 4 procs for 3000 steps with 105 atoms

Pair  time (%) = 2.93981 (74.8889)
Neigh time (%) = 0.16493 (4.20144)
Comm  time (%) = 0.10089 (2.57008)
Outpt time (%) = 2.30074e-05 (0.000586091)
Other time (%) = 0.719909 (18.339)

Nlocal:    26.25 ave 34 max 12 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Nghost:    408 ave 462 max 347 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    1108.5 ave 1418 max 453 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

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

