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 2 by 2 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 = 11.277 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10246.825            0   -10246.825    42.256091 
    3000    470.82008   -10184.008            0   -10045.069   -743.16301 
Loop time of 4.36637 on 4 procs for 3000 steps with 100 atoms

Pair  time (%) = 3.21483 (73.6271)
Neigh time (%) = 0.142588 (3.26559)
Comm  time (%) = 0.0947427 (2.16983)
Outpt time (%) = 1.96695e-05 (0.000450478)
Other time (%) = 0.914186 (20.937)

Nlocal:    25 ave 39 max 11 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Nghost:    368.25 ave 449 max 282 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    1081 ave 1819 max 421 min
Histogram: 1 0 1 0 0 1 0 0 0 1

Total # of neighbors = 4324
Ave neighs/atom = 43.24
Neighbor list builds = 300
Dangerous builds = 0

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

