LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for Nitroamines system
# .....

units		real

atom_style	charge
read_data	data.AB
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  104 atoms

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AB H B N
Reading potential file ffield.reax.AB 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.ab

run		3000
Neighbor list info ...
  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
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reax/c, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: half/ghost/bin/3d/newtoff
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off, ghost
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 12.38 | 13.22 | 13.64 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -8505.1816            0   -8505.1816   -673.36566 
    3000    555.17702   -8426.5541            0   -8256.1017    219.26856 
Loop time of 9.03521 on 4 procs for 3000 steps with 104 atoms

Performance: 7.172 ns/day, 3.346 hours/ns, 332.034 timesteps/s
94.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0347     | 7.0652     | 7.1049     |   1.0 | 78.20
Neigh   | 0.18481    | 0.20727    | 0.22108    |   3.0 |  2.29
Comm    | 0.075175   | 0.11496    | 0.14517    |   7.4 |  1.27
Output  | 2.2888e-05 | 2.569e-05  | 3.1948e-05 |   0.0 |  0.00
Modify  | 1.6286     | 1.6421     | 1.6649     |   1.1 | 18.17
Other   |            | 0.005646   |            |       |  0.06

Nlocal:    26 ave 35 max 13 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Nghost:    420.25 ave 454 max 370 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs:    862.5 ave 1178 max 444 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 3450
Ave neighs/atom = 33.1731
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:09
