LAMMPS (5 Oct 2016)
# 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 ...
  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 = 12.1769 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10246.825            0   -10246.825    42.256092 
    3000     518.1493   -10196.234            0   -10043.328    -334.5971 
Loop time of 5.59178 on 4 procs for 3000 steps with 100 atoms

Performance: 11.588 ns/day, 2.071 hours/ns, 536.502 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.2807     | 4.3532     | 4.398      |   2.1 | 77.85
Neigh   | 0.12328    | 0.14561    | 0.16815    |   4.2 |  2.60
Comm    | 0.051619   | 0.097282   | 0.1697     |  14.1 |  1.74
Output  | 1.7881e-05 | 1.9372e-05 | 2.3842e-05 |   0.1 |  0.00
Modify  | 0.9701     | 0.99258    | 1.0148     |   1.6 | 17.75
Other   |            | 0.003097   |            |       |  0.06

Nlocal:    25 ave 38 max 11 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Nghost:    368.25 ave 449 max 283 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    1084.5 ave 1793 max 418 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 4338
Ave neighs/atom = 43.38
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:05
