LAMMPS (5 Oct 2016)
# REAX potential for Fe/O/H system
# .....

units		real

atom_style	charge
read_data	data.FeOH3
  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.Fe_O_C_H H O Fe
Reading potential file ffield.reax.Fe_O_C_H 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.feoh

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 = 12.3695 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -9715.3326            0   -9715.3326   -139.61126 
    3000    534.48882   -9638.0405            0   -9472.3467    127.47989 
Loop time of 4.78344 on 4 procs for 3000 steps with 105 atoms

Performance: 13.547 ns/day, 1.772 hours/ns, 627.164 timesteps/s
99.0% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7061     | 3.7503     | 3.7853     |   1.5 | 78.40
Neigh   | 0.14361    | 0.16388    | 0.18297    |   3.4 |  3.43
Comm    | 0.062001   | 0.098492   | 0.14111    |   9.0 |  2.06
Output  | 2.0981e-05 | 2.2948e-05 | 2.7895e-05 |   0.1 |  0.00
Modify  | 0.75012    | 0.76764    | 0.78678    |   1.5 | 16.05
Other   |            | 0.003105   |            |       |  0.06

Nlocal:    26.25 ave 35 max 12 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost:    408 ave 462 max 348 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    1107 ave 1428 max 453 min
Histogram: 1 0 0 0 0 0 0 1 0 2

Total # of neighbors = 4428
Ave neighs/atom = 42.1714
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:05
