LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
  using 1 OpenMP thread(s) per MPI task
# QTPIE Water

boundary        p p p
units           real
atom_style      charge

read_data       data.water
Reading data file ...
  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  read_data CPU = 0.008 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
Replication is creating a 1x1x1 = 1 times larger system...
  orthogonal box = (0 0 0) to (31.043046 31.043046 31.043046)
  1 by 2 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 (src/REAXFF/reaxff_ffield.cpp:294)
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 qtpie/reaxff 1 0.0 10.0 1.0e-6 reaxff gauss_exp.txt
fix             2 all nvt temp 300 300 50.0

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: 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}
}

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/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qtpie/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 260.5 | 262.2 | 263.6 Mbytes
   Step          Temp          Press         Density         Volume    
         0   300            10138.375      1              29915.273    
        10   295.97879      3575.2769      1              29915.273    
        20   292.76583      10309.128      1              29915.273    
Loop time of 1.53381 on 4 procs for 20 steps with 3000 atoms

Performance: 0.563 ns/day, 42.606 hours/ns, 13.039 timesteps/s, 39.118 katom-step/s
99.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.8105     | 0.82543    | 0.84031    |   1.4 | 53.82
Neigh   | 0.041129   | 0.041436   | 0.041966   |   0.2 |  2.70
Comm    | 0.0019875  | 0.016866   | 0.031795   |   9.9 |  1.10
Output  | 3.2672e-05 | 3.6427e-05 | 4.734e-05  |   0.0 |  0.00
Modify  | 0.64934    | 0.64987    | 0.65017    |   0.0 | 42.37
Other   |            | 0.0001691  |            |       |  0.01

Nlocal:            750 ave         760 max         735 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Nghost:         6229.5 ave        6253 max        6191 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs:         277011 ave      280900 max      271380 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 1108044
Ave neighs/atom = 369.348
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:01
