LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
### LAMMPS input file

units            metal
dimension        3
boundary         p p p
atom_style       charge

read_data  data.NaPO3
Reading data file ...
  orthogonal box = (0 0 0) to (34.33782 34.33782 34.33782)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  reading velocities ...
  3000 velocities
  read_data CPU = 0.008 seconds

pair_style hybrid/overlay coul/dsf 0.2 12.0 table spline 20000 buck 7.0 nb3b/screened

pair_coeff  * *  coul/dsf
pair_coeff 1  3 table Table_NP.dat  Pair_P-O 7.0
WARNING: 1 of 4995 force values in table Pair_P-O are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:469)
pair_coeff 2  3 table Table_NP.dat  Pair_Na-O 7.0
WARNING: 2 of 4995 force values in table Pair_Na-O are inconsistent with -dE/dr.
WARNING:  Should only be flagged at inflection points (src/pair_table.cpp:469)
pair_coeff 3  3 table Table_NP.dat  Pair_O-O 7.0

# pair Buckingham
pair_coeff  1  1  buck  5.093669  0.905598  0.0

# shrm
pair_coeff * * nb3b/screened PSiO.nb3b.screened  P NULL O
Reading nb3b/screened potential file PSiO.nb3b.screened with DATE: 2023-10-30

neighbor         1.0  bin
neigh_modify     every 10 delay 10 check no
timestep         0.002

thermo 100
thermo_style custom step density lx press pe evdwl ecoul temp

#dump 2 all custom 10000 NaPO3-melt.lammpstrj  id type element x y z
#dump_modify 2 element P  Na  O
variable temp equal 2500

fix 1 all npt temp ${temp} ${temp} $(100*dt) iso 1 1 $(1000*dt)
fix 1 all npt temp 2500 ${temp} $(100*dt) iso 1 1 $(1000*dt)
fix 1 all npt temp 2500 2500 $(100*dt) iso 1 1 $(1000*dt)
fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 $(1000*dt)
fix 1 all npt temp 2500 2500 0.2000000000000000111 iso 1 1 2
run 1000
Neighbor list info ...
  update: every = 10 steps, delay = 10 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 13
  ghost atom cutoff = 13
  binsize = 6.5, bins = 6 6 6
  5 neighbor lists, perpetual/occasional/extra = 5 0 0
  (1) pair coul/dsf, perpetual, half/full from (5)
      attributes: half, newton on, cut 13
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair table, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (3) pair buck, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
  (4) pair nb3b/screened, perpetual, skip from (5)
      attributes: full, newton on
      pair build: skip
      stencil: none
      bin: none
  (5) neighbor class addition, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.871 | 10.16 | 10.25 Mbytes
   Step        Density           Lx           Press          PotEng         E_vdwl         E_coul          Temp     
         0   2.509108       34.33782       46464.417     -50581.248      2292.3853     -52873.634      2500         
       100   2.4533672      34.595928      33156.229     -50182.221      2373.5614     -52555.782      1666.1883    
       200   2.3649528      35.021791      29182.391     -50158.578      2367.6353     -52526.213      1885.4424    
       300   2.2932707      35.382952      14450.387     -50100.892      2239.9823     -52340.875      2045.1557    
       400   2.2282371      35.723887      16680.683     -50048.753      2281.6385     -52330.392      2257.1768    
       500   2.1753698      36.010969      15871.063     -49981.163      2285.6757     -52266.839      2396.7925    
       600   2.1285968      36.272824      15066.535     -49934.767      2282.4577     -52217.225      2540.7515    
       700   2.0841139      36.529076      7572.4137     -49895.93       2222.748      -52118.678      2577.5781    
       800   2.0485057      36.739517      6638.9657     -49870.605      2230.3444     -52100.95       2556.7367    
       900   2.0180056      36.923686      8348.8599     -49890.464      2255.448      -52145.912      2537.9872    
      1000   1.9906758      37.091892      7813.9842     -49927.257      2253.0888     -52180.346      2489.6309    
Loop time of 6.43262 on 4 procs for 1000 steps with 3000 atoms

Performance: 26.863 ns/day, 0.893 hours/ns, 155.458 timesteps/s, 466.373 katom-step/s
99.2% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9132     | 5.2439     | 5.3774     |   8.4 | 81.52
Neigh   | 0.82263    | 0.8448     | 0.85916    |   1.6 | 13.13
Comm    | 0.1742     | 0.31909    | 0.67191    |  36.3 |  4.96
Output  | 0.00019571 | 0.00022279 | 0.00030259 |   0.0 |  0.00
Modify  | 0.020875   | 0.021018   | 0.021238   |   0.1 |  0.33
Other   |            | 0.003584   |            |       |  0.06

Nlocal:            750 ave         766 max         731 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost:         6609.5 ave        6673 max        6555 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs:         202865 ave      209852 max      193041 min
Histogram: 1 0 0 0 0 1 0 1 0 1

Total # of neighbors = 811459
Ave neighs/atom = 270.48633
Neighbor list builds = 100
Dangerous builds not checked
Total wall time: 0:00:06
