LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
  using 1 OpenMP thread(s) per MPI task
# ReaxFF potential for RDX system

units           real

atom_style      charge
read_data       data.rdx
Reading data file ...
  orthogonal box = (35 35 35) to (48 48 48)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  21 atoms
  read_data CPU = 0.000 seconds

pair_style      reaxff control.reax_c.rdx
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:99)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:114)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:99)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:99)
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reaxff

variable eb      equal c_reax[1]
variable ea      equal c_reax[2]
variable elp     equal c_reax[3]
variable emol    equal c_reax[4]
variable ev      equal c_reax[5]
variable epen    equal c_reax[6]
variable ecoa    equal c_reax[7]
variable ehb     equal c_reax[8]
variable et      equal c_reax[9]
variable eco     equal c_reax[10]
variable ew      equal c_reax[11]
variable ep      equal c_reax[12]
variable efi     equal c_reax[13]
variable eqeq    equal c_reax[14]

neighbor        2.5 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff

variable nqeq   equal f_2

thermo          10
thermo_style    custom step temp epair etotal press                 v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa                 v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq v_nqeq

timestep        1.0

#dump           1 all atom 10 dump.reaxff.rdx

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

run             100

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 = 12.5
  ghost atom cutoff = 12.5
  binsize = 6.25, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.36 | 13.36 | 13.36 Mbytes
   Step          Temp          E_pair         TotEng         Press           v_eb           v_ea          v_elp          v_emol          v_ev          v_epen         v_ecoa         v_ehb           v_et          v_eco           v_ew           v_ep          v_efi          v_eqeq         v_nqeq    
         0   0             -1884.3081     -1884.3081      27186.18      -2958.4712      79.527715      0.31082031     0              98.589783      25.846176     -0.18034154     0              16.709078     -9.1620736      938.43732     -244.79947      0              168.88412      12           
        10   1288.6115     -1989.6644     -1912.8422     -19456.35      -2734.6769     -15.607219      0.20177961     0              54.629555      3.1252295     -77.7067        0              14.933901     -5.8108541      843.92074     -180.43321      0              107.75934      8            
        20   538.95838     -1942.7037     -1910.5731     -10725.629     -2803.7395      7.9078326      0.07792674     0              81.610044      0.22951951    -57.557111      0              30.331206     -10.178049      878.99011     -159.6897       0              89.31394       6.5          
        30   463.09527     -1933.5765     -1905.9685     -33255.523     -2749.859      -8.0154824      0.027628758    0              81.627415      0.11972401    -50.262282      0              20.82031      -9.6327011      851.88713     -149.49499      0              79.205722      8            
        40   885.49524     -1958.9125     -1906.1227     -4814.6579     -2795.6439      9.1505958      0.13747478     0              70.948066      0.24360531    -57.862686      0              19.076518     -11.141211      873.73887     -159.9939       0              92.434064      11           
        50   861.1608      -1954.4602     -1903.121      -1896.6931     -2784.8449      3.8269759      0.15793298     0              79.851634      3.349206      -78.06613       0              32.628956     -7.9565349      872.81845     -190.98568      0              114.75998      10           
        60   1167.7834     -1971.8435     -1902.2247     -3482.8529     -2705.8639     -17.121541      0.2274908      0              44.507704      7.8559998     -74.789016      0              16.256511     -4.60467        835.83072     -188.33689      0              114.19413      10           
        70   1439.9911     -1989.3024     -1903.4556      23845.704     -2890.7894      31.958692      0.2667172      0              85.758357      3.1804062     -71.002958      0              24.3572       -10.311286      905.86808     -175.385        0              106.79674      10           
        80   502.3988      -1930.755      -1900.8039     -20356.389     -2703.8108     -18.662751      0.11286169     0              99.803574      2.032954      -76.171326      0              19.236814     -6.2786428      826.47419     -166.03149      0              92.539626      9            
        90   749.08532     -1946.9839     -1902.3263      17798.667     -2863.7584      42.06871       0.24338047     0              96.181692      0.96182992    -69.955524      0              24.615455     -11.582756      903.68873     -190.13825      0              120.69125      11           
       100   1109.6964     -1968.5879     -1902.432      -4490.4599     -2755.8982     -7.1227208      0.21757669     0              61.806042      7.082597      -75.645484      0              20.115271     -6.2372452      863.56435     -198.56945      0              122.09933      10.5         
Loop time of 0.0666662 on 1 procs for 100 steps with 21 atoms

Performance: 129.601 ns/day, 0.185 hours/ns, 1500.011 timesteps/s, 31.500 katom-step/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.060081   | 0.060081   | 0.060081   |   0.0 | 90.12
Neigh   | 0.0029204  | 0.0029204  | 0.0029204  |   0.0 |  4.38
Comm    | 0.000161   | 0.000161   | 0.000161   |   0.0 |  0.24
Output  | 0.00014497 | 0.00014497 | 0.00014497 |   0.0 |  0.22
Modify  | 0.0033107  | 0.0033107  | 0.0033107  |   0.0 |  4.97
Other   |            | 4.861e-05  |            |       |  0.07

Nlocal:             21 ave          21 max          21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            546 ave         546 max         546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1096 ave        1096 max        1096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1096
Ave neighs/atom = 52.190476
Neighbor list builds = 10
Dangerous builds not checked
Total wall time: 0:00:00
