LAMMPS (8 Mar 2018)
  using 1 OpenMP thread(s) per MPI task
# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS
# See README for more info

variable x index 2
variable y index 2
variable z index 2
variable t index 100


units             real
atom_style        charge
atom_modify sort  100 0.0 # optional
dimension         3
boundary          p p p
box               tilt large

read_data         data.hns-equil
  triclinic box = (0 0 0) to (22.326 11.1412 13.779) with tilt (0 -5.02603 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  304 atoms
  reading velocities ...
  304 velocities
replicate         $x $y $z bbox
replicate         2 $y $z bbox
replicate         2 2 $z bbox
replicate         2 2 2 bbox
  triclinic box = (0 0 0) to (44.652 22.2824 27.5579) with tilt (0 -10.0521 0)
  1 by 1 by 1 MPI processor grid
  2432 atoms
  Time spent = 0.000789404 secs


pair_style        reax/c NULL
pair_coeff        * * ffield.reax.hns C H O N

compute           reax all pair reax/c

neighbor          1.0 bin
neigh_modify      every 20 delay 0 check no

timestep          0.1

thermo_style      custom step temp pe press evdwl ecoul vol
thermo_modify     norm yes
thermo            10

velocity          all create 300.0 41279 loop geom

fix               1 all nve
fix               2 all qeq/reax 1 0.0 10.0 1e-6 reax/c

run               100
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11
  ghost atom cutoff = 11
  binsize = 5.5, bins = 10 5 6
  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) = 262.4 | 262.4 | 262.4 Mbytes
Step Temp PotEng Press E_vdwl E_coul Volume 
       0          300   -113.27833    437.52103   -111.57687   -1.7014647    27418.867 
      10    299.87174   -113.27778    2033.6337   -111.57645   -1.7013325    27418.867 
      20    300.81718   -113.28046    4817.5889   -111.57931   -1.7011463    27418.867 
      30     301.8622   -113.28323    8303.0039   -111.58237   -1.7008608    27418.867 
      40     302.4646   -113.28493    10519.459   -111.58446    -1.700467    27418.867 
      50    300.79064   -113.27989    10402.291   -111.57987   -1.7000218    27418.867 
      60    296.11534   -113.26599    7929.1348    -111.5664   -1.6995929    27418.867 
      70    291.73354   -113.25289    5071.5459    -111.5537   -1.6991916    27418.867 
      80      292.189   -113.25399    5667.0962   -111.55519   -1.6987993    27418.867 
      90    298.40792   -113.27253    7513.3806   -111.57409   -1.6984403    27418.867 
     100    303.58246   -113.28809    10017.879   -111.58991    -1.698177    27418.867 
Loop time of 59.5461 on 1 procs for 100 steps with 2432 atoms

Performance: 0.015 ns/day, 1654.060 hours/ns, 1.679 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.922     | 49.922     | 49.922     |   0.0 | 83.84
Neigh   | 0.53154    | 0.53154    | 0.53154    |   0.0 |  0.89
Comm    | 0.011399   | 0.011399   | 0.011399   |   0.0 |  0.02
Output  | 0.00064397 | 0.00064397 | 0.00064397 |   0.0 |  0.00
Modify  | 9.0782     | 9.0782     | 9.0782     |   0.0 | 15.25
Other   |            | 0.002116   |            |       |  0.00

Nlocal:    2432 ave 2432 max 2432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10687 ave 10687 max 10687 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    823977 ave 823977 max 823977 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 823977
Ave neighs/atom = 338.806
Neighbor list builds = 5
Dangerous builds not checked

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

Total wall time: 0:01:00
