LAMMPS (4 Jan 2019)
# ReaxFF potential for TATB system
# this run is equivalent to reax/in.reax.tatb,

units		real

atom_style	charge
read_data	data.tatb
  triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  384 atoms

pair_style      reax/c control.reax_c.tatb
pair_coeff      * * ffield.reax C H O N
Reading potential file ffield.reax with DATE: 2010-02-19

compute reax all pair reax/c

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	delay 0 every 5 check no

fix		1 all nve
fix             2 all qeq/shielded 1 10.0 1.0e-6 100 reax/c
fix   		4 all reax/c/bonds 5 bonds.reaxc

thermo		5
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

timestep	0.0625

#dump		1 all custom 100 dump.reaxc.tatb id type q x y z

#dump		2 all image 5 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 5 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

fix 		3 all reax/c/species 1 5 5 species.tatb

run		25
Neighbor list info ...
  update every 5 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 = 5 4 3
  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/shielded, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 169.6 | 169.6 | 169.6 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 
       0            0   -44760.998   -44760.998    7827.7879   -61120.591     486.4378    4.7236377            0    1574.1033    20.788929   -279.51642   -1556.4696    252.57147   -655.84699    18862.412   -8740.6394            0    6391.0274 
       5   0.61603942   -44761.698   -44760.994     8934.628   -61118.769    486.81263    4.7234094            0    1573.9241    20.768834   -278.24084   -1557.6713    252.64377   -655.74435    18859.379    -8738.193            0    6388.6691 
      10    2.3525549   -44763.227   -44760.541    12288.614   -61113.174    487.82738    4.7226863            0     1573.411    20.705939   -274.50358   -1560.7569    252.85309   -655.44063    18850.391   -8730.9684            0    6381.7061 
      15    4.9013311    -44766.36   -44760.764    17716.982   -61103.434    489.14721    4.7213644            0    1572.6349    20.593139   -268.56847   -1566.3829    252.95174   -654.96611    18835.777   -8719.2449            0    6370.4111 
      20    7.8294673   -44769.686   -44760.747    25205.558   -61089.006    490.21313     4.719302            0    1571.7022    20.420943   -260.85565   -1573.7378     253.3539   -654.31623     18816.07   -8703.5142            0    6355.2654 
      25    10.697904   -44772.904   -44760.691    34232.821   -61069.308    490.25886    4.7163736            0    1570.7397    20.181346   -251.91378   -1582.3261    253.82253   -653.53184    18791.975   -8684.3541            0    6336.8349 
Loop time of 7.80985 on 1 procs for 25 steps with 384 atoms

Performance: 0.017 ns/day, 1388.418 hours/ns, 3.201 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.003      | 5.003      | 5.003      |   0.0 | 64.06
Neigh   | 1.1164     | 1.1164     | 1.1164     |   0.0 | 14.29
Comm    | 0.0065806  | 0.0065806  | 0.0065806  |   0.0 |  0.08
Output  | 0.00029969 | 0.00029969 | 0.00029969 |   0.0 |  0.00
Modify  | 1.6831     | 1.6831     | 1.6831     |   0.0 | 21.55
Other   |            | 0.0004976  |            |       |  0.01

Nlocal:    384 ave 384 max 384 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7559 ave 7559 max 7559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    286828 ave 286828 max 286828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  336304 ave 336304 max 336304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336304
Ave neighs/atom = 875.792
Neighbor list builds = 5
Dangerous builds not checked

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

Total wall time: 0:00:08
