LAMMPS (29 Sep 2021)
# ACKS2 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 1 by 1 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 = 0.010 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)
  1 by 1 by 1 MPI processor grid
  3000 atoms
  replicate CPU = 0.001 seconds

pair_style      reaxff NULL safezone 3.0 mincap 150
pair_coeff      * * acks2_ff.water O H
Reading potential file acks2_ff.water with DATE: 2021-09-21
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 acks2/reaxff 1 0.0 10.0 1.0e-6 reaxff maxiter 1000
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 acks2/reaxff command:

@Article{O'Hearn2020,
 author = {K. A. O'Hearn, A. Alperen, and H. M. Aktulga},
 title = {Fast Solvers for Charge Distribution Models on Shared Memory Platforms},
 journal = {SIAM J. Sci. Comput.},
 year =    2020,
 volume =  42,
 pages =   {1--22}
}

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 acks2/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) = 361.2 | 361.2 | 361.2 Mbytes
Step Temp Press Density Volume 
       0          300   -20762.954   0.99996859    29916.212 
      10    396.27588   -18423.747    1.0000143    29914.844 
      20    518.59361   -10010.691    1.0000209    29914.647 
Loop time of 29.8896 on 1 procs for 20 steps with 3000 atoms

Performance: 0.029 ns/day, 830.268 hours/ns, 0.669 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    | 11.611     | 11.611     | 11.611     |   0.0 | 38.85
Neigh   | 0.6729     | 0.6729     | 0.6729     |   0.0 |  2.25
Comm    | 0.0020791  | 0.0020791  | 0.0020791  |   0.0 |  0.01
Output  | 0.00015777 | 0.00015777 | 0.00015777 |   0.0 |  0.00
Modify  | 17.602     | 17.602     | 17.602     |   0.0 | 58.89
Other   |            | 0.001149   |            |       |  0.00

Nlocal:        3000.00 ave        3000 max        3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        787357.0 ave      787357 max      787357 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 787357
Ave neighs/atom = 262.45233
Neighbor list builds = 7
Dangerous builds = 0
Total wall time: 0:00:32
