LAMMPS (5 Oct 2016)
# 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
Reading potential file ffield.reax.AB with DATE: 2011-02-18

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
Neighbor list info ...
  2 neighbor list requests
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6 -> bins = 5 5 5
Memory usage per processor = 18.4119 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -8505.1816            0   -8505.1816   -673.36566 
    3000    499.30579   -8405.1387            0   -8251.8401   -94.844317 
Loop time of 12.5114 on 1 procs for 3000 steps with 104 atoms

Performance: 5.179 ns/day, 4.634 hours/ns, 239.782 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.137     | 11.137     | 11.137     |   0.0 | 89.01
Neigh   | 0.29816    | 0.29816    | 0.29816    |   0.0 |  2.38
Comm    | 0.016993   | 0.016993   | 0.016993   |   0.0 |  0.14
Output  | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 |   0.0 |  0.00
Modify  | 1.0552     | 1.0552     | 1.0552     |   0.0 |  8.43
Other   |            | 0.004142   |            |       |  0.03

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:    2927 ave 2927 max 2927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2927
Ave neighs/atom = 28.1442
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:12
