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

units		real

atom_style	charge
read_data	data.AuO
  orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
  1 by 1 by 1 processor grid
  960 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AuO 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.auo

run		100
Memory usage per processor = 9.86232 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -72201.565            0   -72201.565   -129.89248 
     100    68.887452    -72075.82            0   -71878.898    22598.806 
Loop time of 47.9321 on 1 procs for 100 steps with 960 atoms

Pair  time (%) = 41.9124 (87.4412)
Neigh time (%) = 0.252858 (0.527534)
Comm  time (%) = 0.0153484 (0.0320212)
Outpt time (%) = 0.00529695 (0.0110509)
Other time (%) = 5.74621 (11.9882)

Nlocal:    960 ave 960 max 960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6708 ave 6708 max 6708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    369164 ave 369164 max 369164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369164
Ave neighs/atom = 384.546
Neighbor list builds = 10
Dangerous builds = 0
