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

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AB H B 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.ab

run		3000
Memory usage per processor = 17.5352 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -8505.1816            0   -8505.1816   -673.36566 
    3000    523.60359   -8415.8532            0   -8255.0946    1497.0172 
Loop time of 9.70984 on 1 procs for 3000 steps with 104 atoms

Pair  time (%) = 8.40115 (86.522)
Neigh time (%) = 0.296464 (3.05323)
Comm  time (%) = 0.0213256 (0.219629)
Outpt time (%) = 1.69277e-05 (0.000174336)
Other time (%) = 0.990889 (10.205)

Nlocal:    104 ave 104 max 104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    694 ave 694 max 694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2874 ave 2874 max 2874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2874
Ave neighs/atom = 27.6346
Neighbor list builds = 300
Dangerous builds = 0

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

