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 2 by 2 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 = 3.13024 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -8505.1809            0   -8505.1809   -670.77434 
    3000    554.67987   -8433.2315            0   -8262.9318    274.36558 
Loop time of 46.2095 on 4 procs for 3000 steps with 104 atoms

Pair  time (%) = 27.0956 (58.6364)
Neigh time (%) = 0.034441 (0.0745323)
Comm  time (%) = 1.26853 (2.74517)
Outpt time (%) = 0.0193296 (0.0418304)
Other time (%) = 17.7916 (38.502)

Nlocal:    26 ave 34 max 14 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost:    418 ave 449 max 369 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs:    857.75 ave 1158 max 469 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 3431
Ave neighs/atom = 32.9904
Neighbor list builds = 300
Dangerous builds = 0
