LAMMPS (29 Sep 2021)
# QEq Water, CITE: Achtyl et al., Nat. Comm., 6 6539 (2015)

boundary        p p s
units           real
atom_style      charge

read_data       data.water
Reading data file ...
  orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.043046 31.043046 31.043046)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
WARNING: Non-zero imageflag(s) in z direction for non-periodic boundary reset to zero (../atom.cpp:1208)
  3000 atoms
  read_data CPU = 0.017 seconds

variable        x index 1
variable        y index 1
variable        z index 1

replicate       $x $y $z
replicate       1 $y $z
replicate       1 1 $z
replicate       1 1 1
Replicating atoms ...
  orthogonal box = (0.0000000 0.0000000 0.0012889577) to (31.043046 31.043046 31.045309)
  2 by 1 by 2 MPI processor grid
  3000 atoms
  replicate CPU = 0.002 seconds

pair_style      reaxff NULL safezone 3.0 mincap 150
pair_coeff      * * qeq_ff.water O H
WARNING: Changed valency_val to valency_boc for X (../reaxff_ffield.cpp:296)
neighbor        0.5 bin
neigh_modify    every 1 delay 0 check yes

velocity all create 300.0 4928459 rot yes dist gaussian

fix             1 all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 400
fix             2 all nvt temp 300 300 50.0
fix		3 all efield 0.0 0.0 1.0
fix 	        4 all wall/reflect zlo EDGE zhi EDGE

timestep        0.5
thermo          10
thermo_style    custom step temp press density vol

run 20

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 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.5
  ghost atom cutoff = 10.5
  binsize = 5.25, bins = 6 6 6
  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) = 188.9 | 189.5 | 190.1 Mbytes
Step Temp Press Density Volume 
       0          300    25015.837   0.99996859    29916.212 
      10    348.83356    31131.298   0.99964273    29925.965 
      20    414.67243    27564.999   0.99979791     29921.32 
Loop time of 5.71549 on 4 procs for 20 steps with 3000 atoms

Performance: 0.151 ns/day, 158.764 hours/ns, 3.499 timesteps/s
94.1% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6678     | 3.8126     | 4.1402     |   9.8 | 66.71
Neigh   | 0.31449    | 0.34639    | 0.38898    |   5.5 |  6.06
Comm    | 0.032125   | 0.35935    | 0.50408    |  31.9 |  6.29
Output  | 7.643e-05  | 0.00015959 | 0.00039876 |   0.0 |  0.00
Modify  | 1.1534     | 1.1959     | 1.2283     |   3.0 | 20.92
Other   |            | 0.001099   |            |       |  0.02

Nlocal:        750.000 ave         757 max         738 min
Histogram: 1 0 0 0 0 1 0 0 0 2
Nghost:        4219.00 ave        4232 max        4198 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Neighs:        230549.0 ave      233374 max      225849 min
Histogram: 1 0 0 0 0 0 1 0 1 1

Total # of neighbors = 922196
Ave neighs/atom = 307.39867
Neighbor list builds = 6
Dangerous builds = 0
Total wall time: 0:00:06
