LAMMPS (5 Oct 2016)
# REAX potential for ZnOH2 system
# .....

units		real

atom_style	charge
read_data	data.ZnOH2
  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.ZnOH H O Zn
Reading potential file ffield.reax.ZnOH 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.znoh

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 = 12.0066 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -7900.2668            0   -7900.2668    60.076093 
    3000     536.8256   -7935.1437            0   -7768.7255   -479.27959 
Loop time of 3.77632 on 4 procs for 3000 steps with 105 atoms

Performance: 17.160 ns/day, 1.399 hours/ns, 794.423 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.7337     | 2.7808     | 2.8316     |   2.5 | 73.64
Neigh   | 0.13455    | 0.16558    | 0.19493    |   5.3 |  4.38
Comm    | 0.046741   | 0.099375   | 0.14663    |  13.6 |  2.63
Output  | 1.7881e-05 | 2.0027e-05 | 2.408e-05  |   0.1 |  0.00
Modify  | 0.69792    | 0.7275     | 0.75887    |   2.5 | 19.26
Other   |            | 0.003084   |            |       |  0.08

Nlocal:    26.25 ave 45 max 15 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost:    399 ave 509 max 295 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Neighs:    1150 ave 2061 max 701 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 4600
Ave neighs/atom = 43.8095
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:04
