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

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.rdx H C O N

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 = 17.2352 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10197.932            0   -10197.932    38.347492 
    3000    504.09091   -10089.419            0    -9933.149    1731.8291 
Loop time of 13.4566 on 1 procs for 3000 steps with 105 atoms

Pair  time (%) = 12.4014 (92.1588)
Neigh time (%) = 0.272146 (2.02239)
Comm  time (%) = 0.0201037 (0.149396)
Outpt time (%) = 1.69277e-05 (0.000125795)
Other time (%) = 0.762898 (5.66932)

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:    3064 ave 3064 max 3064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3064
Ave neighs/atom = 29.181
Neighbor list builds = 300
Dangerous builds = 0

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

