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 1 by 1 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 = 3.1717 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -7900.2668            0   -7900.2668    60.076093 
    3000    546.29009   -7937.7702            0    -7768.418    -754.7834 
Loop time of 21.5906 on 1 procs for 3000 steps with 105 atoms

Pair  time (%) = 19.4307 (89.9965)
Neigh time (%) = 0.120478 (0.558014)
Comm  time (%) = 0.0459824 (0.212974)
Outpt time (%) = 0.0180607 (0.0836508)
Other time (%) = 1.9753 (9.14891)

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    649 ave 649 max 649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3959 ave 3959 max 3959 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3959
Ave neighs/atom = 37.7048
Neighbor list builds = 300
Dangerous builds = 0
