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 1 by 1 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 = 17.7936 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10226.557            0   -10226.557   -106.09789 
    3000    548.72503   -10170.457            0   -10000.349    34.314945 
Loop time of 11.5678 on 1 procs for 3000 steps with 105 atoms

Performance: 5.602 ns/day, 4.284 hours/ns, 259.340 timesteps/s
99.3% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.111     | 10.111     | 10.111     |   0.0 | 87.41
Neigh   | 0.27992    | 0.27992    | 0.27992    |   0.0 |  2.42
Comm    | 0.01603    | 0.01603    | 0.01603    |   0.0 |  0.14
Output  | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 |   0.0 |  0.00
Modify  | 1.1563     | 1.1563     | 1.1563     |   0.0 | 10.00
Other   |            | 0.004084   |            |       |  0.04

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 not checked

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

Total wall time: 0:00:11
