LAMMPS (1 Feb 2014)
# 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 1 by 1 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

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
Memory usage per processor = 16.0432 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10246.825            0   -10246.825    42.256092 
    3000    513.11061   -10194.584            0   -10043.165   -549.30256 
Loop time of 7.8996 on 1 procs for 3000 steps with 100 atoms

Pair  time (%) = 6.80957 (86.2014)
Neigh time (%) = 0.270939 (3.42979)
Comm  time (%) = 0.0194738 (0.246516)
Outpt time (%) = 1.69277e-05 (0.000214286)
Other time (%) = 0.799604 (10.1221)

Nlocal:    100 ave 100 max 100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    598 ave 598 max 598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3382 ave 3382 max 3382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3382
Ave neighs/atom = 33.82
Neighbor list builds = 300
Dangerous builds = 0

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

