LAMMPS (18 Jan 2011)
# REAX potential for ZnOH2 system
# .....

units		real

atom_style	charge
read_data	data.ZnOH2
  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.ZnOH 1 2 3

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.znoh

run		3000
Memory usage per processor = 3.12752 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -7900.2668            0   -7900.2668    60.076093 
    3000     548.4473   -7938.3751            0   -7768.3542    -811.9332 
Loop time of 24.5601 on 4 procs for 3000 steps with 105 atoms

Pair  time (%) = 14.946 (60.855)
Neigh time (%) = 0.0340881 (0.138795)
Comm  time (%) = 1.40431 (5.71784)
Outpt time (%) = 0.0192205 (0.0782589)
Other time (%) = 8.15644 (33.2101)

Nlocal:    26.25 ave 45 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:    399 ave 509 max 295 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs:    1146.25 ave 2055 max 700 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 4585
Ave neighs/atom = 43.6667
Neighbor list builds = 300
Dangerous builds = 0
