LAMMPS (1 Feb 2014)
# REAX potential for CHO system
# .....

units		real

atom_style	charge
read_data	data.CHO
  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.cho H C O

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.cho

run		3000
Memory usage per processor = 16.9172 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10226.557            0   -10226.557    -106.0979 
    3000    548.68937   -10170.445            0   -10000.349    35.642615 
Loop time of 9.15138 on 1 procs for 3000 steps with 105 atoms

Pair  time (%) = 7.81796 (85.4293)
Neigh time (%) = 0.272822 (2.98121)
Comm  time (%) = 0.019613 (0.214318)
Outpt time (%) = 1.69277e-05 (0.000184974)
Other time (%) = 1.04097 (11.375)

Nlocal:    105 ave 105 max 105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    643 ave 643 max 643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    4237 ave 4237 max 4237 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4237
Ave neighs/atom = 40.3524
Neighbor list builds = 300
Dangerous builds = 0

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

