LAMMPS (5 Oct 2016)
# REAX potential for high energy CHON systems
# .....

units		real

atom_style	charge
read_data	data.RDX
  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.rdx H C O N
Reading potential file ffield.reax.rdx with DATE: 2010-02-19

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.rdx

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 = 12.2102 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -10197.932            0   -10197.932    38.347492 
    3000    504.05354   -10089.494            0   -9933.2351    868.32505 
Loop time of 9.70759 on 4 procs for 3000 steps with 105 atoms

Performance: 6.675 ns/day, 3.595 hours/ns, 309.037 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4621     | 8.5307     | 8.6001     |   1.9 | 87.88
Neigh   | 0.12583    | 0.14931    | 0.17341    |   4.5 |  1.54
Comm    | 0.053017   | 0.12311    | 0.19244    |  16.2 |  1.27
Output  | 1.9073e-05 | 2.0802e-05 | 2.408e-05  |   0.0 |  0.00
Modify  | 0.87638    | 0.9012     | 0.92557    |   1.9 |  9.28
Other   |            | 0.003213   |            |       |  0.03

Nlocal:    26.25 ave 46 max 8 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:    399.5 ave 512 max 288 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:    1010.75 ave 1818 max 420 min
Histogram: 1 0 1 1 0 0 0 0 0 1

Total # of neighbors = 4043
Ave neighs/atom = 38.5048
Neighbor list builds = 300
Dangerous builds not checked

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

Total wall time: 0:00:10
