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 2 by 2 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 = 12.0941 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10226.557            0   -10226.557    -106.0979 
    3000    548.88663   -10170.509            0   -10000.351     28.08502 
Loop time of 5.30386 on 4 procs for 3000 steps with 105 atoms

Pair  time (%) = 3.85278 (72.641)
Neigh time (%) = 0.143526 (2.70607)
Comm  time (%) = 0.115977 (2.18665)
Outpt time (%) = 2.19345e-05 (0.000413557)
Other time (%) = 1.19156 (22.4659)

Nlocal:    26.25 ave 45 max 6 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Nghost:    380.75 ave 495 max 261 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs:    1269.5 ave 2197 max 179 min
Histogram: 1 0 1 0 0 0 0 0 1 1

Total # of neighbors = 5078
Ave neighs/atom = 48.3619
Neighbor list builds = 300
Dangerous builds = 0

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

