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

units		real

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

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.V_O_C_H H C O V
Reading potential file ffield.reax.V_O_C_H 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.voh

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) = 11.21 | 12.52 | 13.64 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10246.825            0   -10246.825    42.256092 
    3000    489.67803   -10188.866            0   -10044.362    -553.7513 
Loop time of 6.49847 on 4 procs for 3000 steps with 100 atoms

Performance: 9.972 ns/day, 2.407 hours/ns, 461.647 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    | 4.7412     | 4.8453     | 4.9104     |   2.9 | 74.56
Neigh   | 0.1468     | 0.17834    | 0.20151    |   4.7 |  2.74
Comm    | 0.071841   | 0.14037    | 0.24502    |  17.2 |  2.16
Output  | 2.1219e-05 | 2.408e-05  | 3.1948e-05 |   0.0 |  0.00
Modify  | 1.3072     | 1.3308     | 1.3627     |   1.7 | 20.48
Other   |            | 0.003713   |            |       |  0.06

Nlocal:    25 ave 38 max 11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:    369.75 ave 453 max 283 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs:    1082.25 ave 1788 max 417 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 4329
Ave neighs/atom = 43.29
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:06
