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

units		real

atom_style	charge
read_data	data.AB
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 processor grid
  104 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AB 1 4 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.ab

run		3000
Memory usage per processor = 3.16337 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -8505.1809            0   -8505.1809   -670.77434 
    3000    506.01502    -8413.974            0   -8258.6156    622.75341 
Loop time of 37.4245 on 1 procs for 3000 steps with 104 atoms

Pair  time (%) = 34.2758 (91.5863)
Neigh time (%) = 0.118505 (0.316651)
Comm  time (%) = 0.0524154 (0.140056)
Outpt time (%) = 0.0176296 (0.0471071)
Other time (%) = 2.96023 (7.90985)

Nlocal:    104 ave 104 max 104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    698 ave 698 max 698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2868 ave 2868 max 2868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2868
Ave neighs/atom = 27.5769
Neighbor list builds = 300
Dangerous builds = 0
