LAMMPS (5 Oct 2016)
# 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
Reading potential file ffield.reax.cho with DATE: 2011-02-18

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
Neighbor list info ...
  2 neighbor list requests
  update every 10 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6 -> bins = 5 5 5
Memory usage per processor = 12.9938 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10226.557            0   -10226.557    -106.0974 
    3000    547.91377   -10170.194            0   -10000.338    61.118402 
Loop time of 6.51546 on 4 procs for 3000 steps with 105 atoms

Performance: 9.946 ns/day, 2.413 hours/ns, 460.443 timesteps/s
99.1% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9869     | 5.0615     | 5.1246     |   2.3 | 77.68
Neigh   | 0.12213    | 0.14723    | 0.17304    |   5.5 |  2.26
Comm    | 0.05189    | 0.11582    | 0.18932    |  15.4 |  1.78
Output  | 1.812e-05  | 2.0564e-05 | 2.5988e-05 |   0.1 |  0.00
Modify  | 1.1626     | 1.1878     | 1.2122     |   1.9 | 18.23
Other   |            | 0.003059   |            |       |  0.05

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 not checked

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

Total wall time: 0:00:06
