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 1 by 1 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 = 16.6086 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -7900.2668            0   -7900.2668    60.076093 
    3000    552.32683   -7938.8249            0   -7767.6013   -842.20715 
Loop time of 5.25412 on 1 procs for 3000 steps with 105 atoms

Pair  time (%) = 4.29984 (81.8375)
Neigh time (%) = 0.310224 (5.9044)
Comm  time (%) = 0.0198703 (0.378185)
Outpt time (%) = 1.69277e-05 (0.00032218)
Other time (%) = 0.624167 (11.8796)

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    649 ave 649 max 649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3948 ave 3948 max 3948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3948
Ave neighs/atom = 37.6
Neighbor list builds = 300
Dangerous builds = 0

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

