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 2 by 2 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 = 12.622 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -8505.1816            0   -8505.1816   -673.36566 
    3000    496.56561   -8405.3755            0   -8252.9182    472.58916 
Loop time of 7.23109 on 4 procs for 3000 steps with 104 atoms

Performance: 8.961 ns/day, 2.678 hours/ns, 414.875 timesteps/s
99.4% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.705      | 5.7262     | 5.7504     |   0.7 | 79.19
Neigh   | 0.14367    | 0.15976    | 0.16805    |   2.4 |  2.21
Comm    | 0.053353   | 0.077311   | 0.097821   |   5.7 |  1.07
Output  | 1.812e-05  | 1.9848e-05 | 2.408e-05  |   0.1 |  0.00
Modify  | 1.2559     | 1.2647     | 1.2818     |   0.9 | 17.49
Other   |            | 0.003126   |            |       |  0.04

Nlocal:    26 ave 35 max 13 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost:    421 ave 450 max 377 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs:    847.25 ave 1149 max 444 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 3389
Ave neighs/atom = 32.5865
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:07
