LAMMPS (18 Jan 2011)
# REAX potential for high energy CHON systems
# .....

units		real

atom_style	charge
read_data	data.RDX
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 processor grid
  105 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.rdx 2 1 3 4

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.rdx

run		3000
Memory usage per processor = 3.12657 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10197.932            0   -10197.932    38.347492 
    3000    507.16511   -10090.577            0   -9933.3534    520.87142 
Loop time of 52.5856 on 4 procs for 3000 steps with 105 atoms

Pair  time (%) = 35.3037 (67.1356)
Neigh time (%) = 0.0323967 (0.0616075)
Comm  time (%) = 1.76248 (3.35164)
Outpt time (%) = 0.0193251 (0.0367498)
Other time (%) = 15.4678 (29.4144)

Nlocal:    26.25 ave 46 max 8 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:    399.5 ave 512 max 288 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:    1011.25 ave 1818 max 421 min
Histogram: 1 0 1 1 0 0 0 0 0 1

Total # of neighbors = 4045
Ave neighs/atom = 38.5238
Neighbor list builds = 300
Dangerous builds = 0
