LAMMPS (1 Feb 2014)
# 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

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
Memory usage per processor = 11.107 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -7900.2668            0   -7900.2668    60.076093 
    3000    546.98979   -7938.2646            0   -7768.6954   -691.04429 
Loop time of 3.31566 on 4 procs for 3000 steps with 105 atoms

Pair  time (%) = 2.29327 (69.1648)
Neigh time (%) = 0.165577 (4.99379)
Comm  time (%) = 0.111848 (3.37334)
Outpt time (%) = 2.29478e-05 (0.000692104)
Other time (%) = 0.744942 (22.4674)

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:    1149.25 ave 2060 max 702 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 4597
Ave neighs/atom = 43.781
Neighbor list builds = 300
Dangerous builds = 0

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

