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 1 by 1 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 = 16.853 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -9715.3326            0   -9715.3326   -139.61126 
    3000    527.99277   -9636.2117            0   -9472.5317    114.79608 
Loop time of 6.54228 on 1 procs for 3000 steps with 105 atoms

Pair  time (%) = 5.61412 (85.8128)
Neigh time (%) = 0.290443 (4.43947)
Comm  time (%) = 0.02038 (0.311512)
Outpt time (%) = 1.78814e-05 (0.00027332)
Other time (%) = 0.617324 (9.43591)

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    651 ave 651 max 651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3391 ave 3391 max 3391 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3391
Ave neighs/atom = 32.2952
Neighbor list builds = 300
Dangerous builds = 0

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

