LAMMPS (22 Jul 2025 - Development - patch_22Jul2025-66-g83ae9bedbd-modified)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
atom_style      atomic

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.000 seconds
mass            * 1.0

velocity        all create 3.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    every 20 delay 0 check no

fix             1 all python/move py_nve.NVE_Opt

thermo          50
run             250
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 20 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.706 | 2.706 | 2.706 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   3             -6.7733681      0             -2.2744931     -3.7033504    
        50   1.6842865     -4.8082494      0             -2.2824513      5.5666131    
       100   1.6712577     -4.7875609      0             -2.281301       5.6613913    
       150   1.6444751     -4.7471034      0             -2.2810074      5.8614211    
       200   1.6471542     -4.7509053      0             -2.2807916      5.8805431    
       250   1.6645597     -4.7774327      0             -2.2812174      5.7526089    
Loop time of 0.0915541 on 4 procs for 250 steps with 4000 atoms

Performance: 1179630.379 tau/day, 2730.626 timesteps/s, 10.923 Matom-step/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.049528   | 0.050132   | 0.051311   |   0.3 | 54.76
Neigh   | 0.011154   | 0.01133    | 0.011566   |   0.2 | 12.38
Comm    | 0.0096986  | 0.01105    | 0.012323   |   0.9 | 12.07
Output  | 8.1376e-05 | 9.442e-05  | 0.00012098 |   0.0 |  0.10
Modify  | 0.018126   | 0.018619   | 0.018872   |   0.2 | 20.34
Other   |            | 0.0003286  |            |       |  0.36

Nlocal:           1000 ave        1008 max         987 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:        2711.25 ave        2728 max        2693 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs:          37947 ave       38966 max       37338 min
Histogram: 1 1 0 1 0 0 0 0 0 1

Total # of neighbors = 151788
Ave neighs/atom = 37.947
Neighbor list builds = 12
Dangerous builds not checked
Total wall time: 0:00:00
