LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units           real
atom_style      full

read_data       data.spce
Reading data file ...
  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  4500 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  3000 bonds
  reading angles ...
  1500 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.015 seconds

pair_style      hybrid/overlay coul/long 12.0 python 12.0
kspace_style    pppm 1.0e-6

pair_coeff      * * coul/long
pair_coeff      * * python py_pot.LJCutSPCE OW NULL

bond_style      harmonic
angle_style     harmonic
dihedral_style  none
improper_style  none

bond_coeff      1 1000.00 1.000
angle_coeff     1 100.0 109.47

special_bonds   lj/coul 0.0 0.0 1.0
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        1       
  special bond factors coul:  0        0        1       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds

neighbor        2.0 bin

fix             1 all shake 0.0001 20 0 b 1 a 1
Finding SHAKE clusters ...
       0 = # of size 2 clusters
       0 = # of size 3 clusters
       0 = # of size 4 clusters
    1500 = # of frozen angles
  find clusters CPU = 0.001 seconds
fix             2 all nvt temp 300.0 300.0 100.0

thermo 10
run 100
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.27965195
  grid = 40 40 40
  stencil order = 5
  estimated absolute RMS force accuracy = 0.000394674
  estimated relative force accuracy = 1.188549e-06
  using double precision FFTW3
  3d grid and FFT values/proc = 103823 64000
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair python, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 41.61 | 41.61 | 41.61 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -16692.368      0             -16692.368     -1289.2219    
        10   120.56861     -17769.718      0             -16691.901     -4082.7095    
        20   136.08014     -17884.591      0             -16668.109     -5140.7821    
        30   136.97316     -17874.351      0             -16649.886     -5351.3565    
        40   153.37285     -18001.492      0             -16630.424     -5227.06      
        50   167.70413     -18105.435      0             -16606.252     -4473.209     
        60   163.08253     -18037.29       0             -16579.422     -3295.8958    
        70   169.60395     -18067.078      0             -16550.912     -2615.7023    
        80   182.94811     -18155.978      0             -16520.523     -2393.3158    
        90   191.29902     -18197.887      0             -16487.779     -2242.7102    
       100   194.70949     -18195.02       0             -16454.425     -1955.2914    
Loop time of 5.76164 on 1 procs for 100 steps with 4500 atoms

Performance: 1.500 ns/day, 16.005 hours/ns, 17.356 timesteps/s, 78.103 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2241     | 5.2241     | 5.2241     |   0.0 | 90.67
Bond    | 8.2871e-05 | 8.2871e-05 | 8.2871e-05 |   0.0 |  0.00
Kspace  | 0.40456    | 0.40456    | 0.40456    |   0.0 |  7.02
Neigh   | 0.099403   | 0.099403   | 0.099403   |   0.0 |  1.73
Comm    | 0.0071032  | 0.0071032  | 0.0071032  |   0.0 |  0.12
Output  | 0.00030889 | 0.00030889 | 0.00030889 |   0.0 |  0.01
Modify  | 0.023994   | 0.023994   | 0.023994   |   0.0 |  0.42
Other   |            | 0.002088   |            |       |  0.04

Nlocal:           4500 ave        4500 max        4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          21216 ave       21216 max       21216 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    2.60176e+06 ave 2.60176e+06 max 2.60176e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2601762
Ave neighs/atom = 578.16933
Ave special neighs/atom = 2
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:05
