LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# 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 ...
  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
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 19 | 19 | 19 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10197.932            0   -10197.932    38.347492 
    3000    510.63767   -10091.537            0   -9933.2374     1144.545 
Loop time of 21.2931 on 1 procs for 3000 steps with 105 atoms

Performance: 3.043 ns/day, 7.886 hours/ns, 140.891 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.887     | 19.887     | 19.887     |   0.0 | 93.40
Neigh   | 0.33143    | 0.33143    | 0.33143    |   0.0 |  1.56
Comm    | 0.02079    | 0.02079    | 0.02079    |   0.0 |  0.10
Output  | 2.5272e-05 | 2.5272e-05 | 2.5272e-05 |   0.0 |  0.00
Modify  | 1.0478     | 1.0478     | 1.0478     |   0.0 |  4.92
Other   |            | 0.006125   |            |       |  0.03

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:    3063 ave 3063 max 3063 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3063
Ave neighs/atom = 29.1714
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:21
