LAMMPS (5 Oct 2016)
# REAX potential for AuO system
# .....

units		real

atom_style	charge
read_data	data.AuO
  orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025)
  2 by 1 by 2 MPI processor grid
  reading atoms ...
  960 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AuO O Au
Reading potential file ffield.reax.AuO 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.auo

run		100
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 4 5
Memory usage per processor = 80.1039 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -72201.743            0   -72201.743   -166.20356 
     100    69.043372    -72076.31            0   -71878.943    22701.855 
Loop time of 7.66838 on 4 procs for 100 steps with 960 atoms

Performance: 0.282 ns/day, 85.204 hours/ns, 13.041 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7833     | 6.7864     | 6.7951     |   0.2 | 88.50
Neigh   | 0.2412     | 0.24206    | 0.24396    |   0.2 |  3.16
Comm    | 0.010402   | 0.019419   | 0.022561   |   3.7 |  0.25
Output  | 2.0981e-05 | 2.3007e-05 | 2.9087e-05 |   0.1 |  0.00
Modify  | 0.61733    | 0.61964    | 0.62064    |   0.2 |  8.08
Other   |            | 0.0007888  |            |       |  0.01

Nlocal:    240 ave 240 max 240 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    3981 ave 3981 max 3981 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    105979 ave 105979 max 105979 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423916
Ave neighs/atom = 441.579
Neighbor list builds = 10
Dangerous builds not checked

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

Total wall time: 0:00:07
