LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for CHO system
# .....

units		real

atom_style	charge
read_data	data.CHO
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  105 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.cho H C O
Reading potential file ffield.reax.cho 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.cho

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) = 11.75 | 12.85 | 13.81 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10226.557            0   -10226.557   -106.09745 
    3000    548.30567   -10170.323            0   -10000.346    47.794514 
Loop time of 7.42367 on 4 procs for 3000 steps with 105 atoms

Performance: 8.729 ns/day, 2.750 hours/ns, 404.113 timesteps/s
97.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3058     | 5.4086     | 5.4922     |   3.1 | 72.86
Neigh   | 0.14791    | 0.17866    | 0.2106     |   6.5 |  2.41
Comm    | 0.080185   | 0.16666    | 0.26933    |  17.7 |  2.24
Output  | 2.5988e-05 | 2.8491e-05 | 3.4571e-05 |   0.0 |  0.00
Modify  | 1.6364     | 1.6658     | 1.6941     |   2.0 | 22.44
Other   |            | 0.003964   |            |       |  0.05

Nlocal:    26.25 ave 45 max 6 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost:    380.75 ave 495 max 261 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs:    1269.5 ave 2197 max 179 min
Histogram: 1 0 1 0 0 0 0 0 1 1

Total # of neighbors = 5078
Ave neighs/atom = 48.3619
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
