LAMMPS (2 Jul 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  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 = (35.000000 35.000000 35.000000) to (48.000000 48.000000 48.000000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  21 atoms
  read_data CPU = 0.001 seconds

pair_style      reaxff control.reax_c.rdx
WARNING: Ignoring inactive control parameter: simulation_name (src/REAXFF/reaxff_control.cpp:97)
WARNING: Ignoring inactive control parameter: energy_update_freq (src/REAXFF/reaxff_control.cpp:97)
WARNING: Support for writing native trajectories has been removed after LAMMPS version 8 April 2021 (src/REAXFF/reaxff_control.cpp:113)
WARNING: Ignoring inactive control parameter: traj_title (src/REAXFF/reaxff_control.cpp:97)
WARNING: Ignoring inactive control parameter: atom_info (src/REAXFF/reaxff_control.cpp:97)
WARNING: Ignoring inactive control parameter: atom_forces (src/REAXFF/reaxff_control.cpp:97)
WARNING: Ignoring inactive control parameter: atom_velocities (src/REAXFF/reaxff_control.cpp:97)
WARNING: Ignoring inactive control parameter: bond_info (src/REAXFF/reaxff_control.cpp:97)
WARNING: Ignoring inactive control parameter: angle_info (src/REAXFF/reaxff_control.cpp:97)
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:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical 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/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off, ghost
      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    27186.181   -2958.4712    79.527715   0.31082031            0    98.589783    25.846176  -0.18034154            0    16.709078   -9.1620736    938.43732   -244.79931            0    168.88396         12.5 
      10    1288.6116   -1989.6644   -1912.8422   -19456.353   -2734.6769   -15.607221    0.2017796            0    54.629557     3.125229     -77.7067            0    14.933901   -5.8108541    843.92073   -180.43321            0    107.75935            8 
      20    538.95819   -1942.7037   -1910.5731   -10725.639   -2803.7394    7.9078269   0.07792668            0    81.610053   0.22951941   -57.557107            0    30.331207   -10.178049    878.99009   -159.68914            0    89.313379            7 
      30    463.09535   -1933.5765   -1905.9686   -33255.546    -2749.859   -8.0154745   0.02762893            0    81.627395   0.11972413   -50.262293            0    20.820303   -9.6327015    851.88715   -149.49499            0    79.205727            8 
      40    885.49171   -1958.9125   -1906.1229   -4814.6856    -2795.644     9.150669   0.13747498            0    70.947982   0.24360485   -57.862663            0    19.076496   -11.141218    873.73893   -159.99393            0    92.434096           11 
      50    861.16578   -1954.4599   -1903.1205   -1896.7713    -2784.845    3.8270515   0.15793266            0    79.851823    3.3492142    -78.06613            0    32.629016    -7.956541    872.81838   -190.98567            0    114.75995           10 
      60    1167.7852   -1971.8429    -1902.224   -3482.7305    -2705.863    -17.12171   0.22749077            0    44.507654    7.8560745   -74.788955            0    16.256483   -4.6046431     835.8304   -188.33691            0    114.19413           10 
      70    1439.9966   -1989.3024   -1903.4553    23845.651   -2890.7895    31.958845   0.26671721            0    85.758695    3.1803544   -71.002903            0    24.357134    -10.31131    905.86775   -175.38471            0    106.79648           10 
      80    502.39438   -1930.7544   -1900.8035   -20356.316   -2703.8115   -18.662467   0.11286011            0    99.804201    2.0329024   -76.171317            0    19.237028   -6.2786907    826.47451   -166.03125            0    92.539398            9 
      90    749.08499   -1946.9838   -1902.3262     17798.51   -2863.7576    42.068717    0.2433807            0    96.181613   0.96184887   -69.955448            0    24.615302   -11.582765    903.68818   -190.13843            0    120.69141           11 
     100    1109.6968   -1968.5874   -1902.4315   -4490.1018   -2755.8965   -7.1231014   0.21757699            0    61.806018    7.0827673   -75.645345            0    20.114997   -6.2371964     863.5635   -198.56976            0    122.09961         10.5 
Loop time of 0.231802 on 1 procs for 100 steps with 21 atoms

Performance: 37.273 ns/day, 0.644 hours/ns, 431.402 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.20857    | 0.20857    | 0.20857    |   0.0 | 89.98
Neigh   | 0.010489   | 0.010489   | 0.010489   |   0.0 |  4.52
Comm    | 0.00059632 | 0.00059632 | 0.00059632 |   0.0 |  0.26
Output  | 0.00067498 | 0.00067498 | 0.00067498 |   0.0 |  0.29
Modify  | 0.011161   | 0.011161   | 0.011161   |   0.0 |  4.82
Other   |            | 0.000307   |            |       |  0.13

Nlocal:        21.0000 ave          21 max          21 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        546.000 ave         546 max         546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        1096.00 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
