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 2 by 2 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) = 11.06 | 11.68 | 11.96 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -8505.1816      0             -8505.1816     -673.36566    
       100   83.873123     -8497.0031      0             -8471.252      -609.71119    
       200   125.23001     -8479.8879      0             -8441.4394     -1069.4122    
       300   202.34219     -8479.1319      0             -8417.0081     -707.82246    
       400   260.52726     -8476.7906      0             -8396.8026      221.14446    
       500   282.4624      -8466.8556      0             -8380.133      -223.17501    
       600   288.8059      -8452.9729      0             -8364.3028      679.38441    
       700   378.87007     -8467.429       0             -8351.107       920.99401    
       800   382.10004     -8458.7194      0             -8341.4058      256.06383    
       900   379.69698     -8449.4416      0             -8332.8657      1266.1715    
      1000   379.63496     -8440.9584      0             -8324.4015     -604.987      
      1100   372.82256     -8428.7507      0             -8314.2854     -1236.8451    
      1200   397.12809     -8427.4286      0             -8305.501      -356.42394    
      1300   413.36951     -8425.3861      0             -8298.472      -47.619729    
      1400   428.68835     -8424.4328      0             -8292.8154     -812.52975    
      1500   403.59408     -8411.0829      0             -8287.1701      71.054401    
      1600   448.76276     -8419.8186      0             -8282.0379     -339.19148    
      1700   450.87444     -8416.1981      0             -8277.769      -44.043208    
      1800   485.33509     -8421.3776      0             -8272.3684     -848.94941    
      1900   481.36374     -8416.1719      0             -8268.382      -282.62675    
      2000   437.25967     -8398.9233      0             -8264.6743     -217.40762    
Loop time of 1.44368 on 4 procs for 2000 steps with 104 atoms

Performance: 29.924 ns/day, 0.802 hours/ns, 1385.350 timesteps/s, 144.076 katom-step/s
99.1% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.77999    | 0.87212    | 0.96576    |   8.1 | 60.41
Neigh   | 0.054058   | 0.059726   | 0.06287    |   1.4 |  4.14
Comm    | 0.031767   | 0.12609    | 0.21802    |  21.3 |  8.73
Output  | 0.00041377 | 0.00045661 | 0.00058001 |   0.0 |  0.03
Modify  | 0.3805     | 0.38348    | 0.3894     |   0.6 | 26.56
Other   |            | 0.001808   |            |       |  0.13

Nlocal:             26 ave          34 max          14 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost:         429.25 ave         457 max         386 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Neighs:          922.5 ave        1238 max         496 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 3690
Ave neighs/atom = 35.480769
Neighbor list builds = 200
Dangerous builds not checked
Total wall time: 0:00:01
