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

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AuO O Au

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 = 154.444 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -72201.743            0   -72201.743   -166.20471 
     100    69.043383   -72076.311            0   -71878.944    22701.376 
Loop time of 13.9279 on 1 procs for 100 steps with 960 atoms

Pair  time (%) = 11.6061 (83.3297)
Neigh time (%) = 0.486255 (3.49123)
Comm  time (%) = 0.00758123 (0.0544319)
Outpt time (%) = 2.09808e-05 (0.000150639)
Other time (%) = 1.82796 (13.1244)

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:    369128 ave 369128 max 369128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 369128
Ave neighs/atom = 384.508
Neighbor list builds = 10
Dangerous builds = 0

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

