LAMMPS (21 Nov 2023)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for Nitroamines system
# .....

units           real

atom_style      charge
read_data       data.AB
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  104 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.AB H B N
Reading potential file ffield.reax.AB with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:289)

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
thermo 100
#dump           1 all atom 30 dump.reax.ab

run             2000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

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 reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 16.54 | 16.54 | 16.54 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -8505.1816      0             -8505.1816     -673.36566    
       100   83.873108     -8497.003       0             -8471.252      -609.71138    
       200   125.22992     -8479.8879      0             -8441.4394     -1069.4072    
       300   202.34273     -8479.1321      0             -8417.0081     -707.7946     
       400   260.53055     -8476.7914      0             -8396.8025      221.10403    
       500   282.47043     -8466.8576      0             -8380.1326     -223.61988    
       600   288.72043     -8452.9503      0             -8364.3064      681.87761    
       700   379.03381     -8467.4869      0             -8351.1146      921.82426    
       800   382.0856      -8458.717       0             -8341.4078      253.69164    
       900   380.10802     -8449.5745      0             -8332.8725      1199.5539    
      1000   377.60669     -8440.3419      0             -8324.4078     -365.02585    
      1100   372.89451     -8428.8743      0             -8314.387      -1401.9593    
      1200   392.77958     -8426.3492      0             -8305.7567     -572.78319    
      1300   429.04209     -8430.6839      0             -8298.958      -409.55236    
      1400   471.52489     -8438.2785      0             -8293.5093     -16.649651    
      1500   404.49399     -8411.1192      0             -8286.93        338.99191    
      1600   443.77567     -8418.1237      0             -8281.8741     -774.22575    
      1700   479.8234      -8424.6901      0             -8277.3731      65.260334    
      1800   386.73299     -8390.8969      0             -8272.1608      70.076616    
      1900   431.57275     -8401.0671      0             -8268.5641      30.882406    
      2000   454.96043     -8406.0467      0             -8266.3632      728.1499     
Loop time of 2.35094 on 1 procs for 2000 steps with 104 atoms

Performance: 18.376 ns/day, 1.306 hours/ns, 850.725 timesteps/s, 88.475 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.9254     | 1.9254     | 1.9254     |   0.0 | 81.90
Neigh   | 0.10479    | 0.10479    | 0.10479    |   0.0 |  4.46
Comm    | 0.0067523  | 0.0067523  | 0.0067523  |   0.0 |  0.29
Output  | 0.0005375  | 0.0005375  | 0.0005375  |   0.0 |  0.02
Modify  | 0.31152    | 0.31152    | 0.31152    |   0.0 | 13.25
Other   |            | 0.001934   |            |       |  0.08

Nlocal:            104 ave         104 max         104 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            710 ave         710 max         710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3076 ave        3076 max        3076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3076
Ave neighs/atom = 29.576923
Neighbor list builds = 200
Dangerous builds not checked
Total wall time: 0:00:02
