LAMMPS (5 Oct 2016)
# 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
Reading potential file ffield.reax.rdx with DATE: 2010-02-19

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
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 = 18.1116 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10197.932            0   -10197.932    38.347492 
    3000    510.85923   -10091.694            0   -9933.3253    1668.5084 
Loop time of 18.9088 on 1 procs for 3000 steps with 105 atoms

Performance: 3.427 ns/day, 7.003 hours/ns, 158.657 timesteps/s
99.5% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.724     | 17.724     | 17.724     |   0.0 | 93.73
Neigh   | 0.27457    | 0.27457    | 0.27457    |   0.0 |  1.45
Comm    | 0.015814   | 0.015814   | 0.015814   |   0.0 |  0.08
Output  | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 |   0.0 |  0.00
Modify  | 0.89014    | 0.89014    | 0.89014    |   0.0 |  4.71
Other   |            | 0.004246   |            |       |  0.02

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:    3061 ave 3061 max 3061 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3061
Ave neighs/atom = 29.1524
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:19
