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 1 by 1 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 = 3.16963 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10197.932            0   -10197.932    38.347492 
    3000    507.54195   -10090.701            0   -9933.3613    548.17543 
Loop time of 49.7786 on 1 procs for 3000 steps with 105 atoms

Pair  time (%) = 47.1977 (94.8153)
Neigh time (%) = 0.111814 (0.224622)
Comm  time (%) = 0.0492859 (0.0990101)
Outpt time (%) = 0.0182638 (0.0366901)
Other time (%) = 2.40152 (4.8244)

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    645 ave 645 max 645 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3063 ave 3063 max 3063 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3063
Ave neighs/atom = 29.1714
Neighbor list builds = 300
Dangerous builds = 0
