LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-808-g67067cbc80)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

variable        x index 1
variable        y index 1
variable        z index 1

variable        xx equal 20*$x
variable        xx equal 20*1
variable        yy equal 20*$y
variable        yy equal 20*1
variable        zz equal 20*$z
variable        zz equal 20*1

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 ${xx} 0 ${yy} 0 ${zz}
region          box block 0 20 0 ${yy} 0 ${zz}
region          box block 0 20 0 20 0 ${zz}
region          box block 0 20 0 20 0 20
create_box      1 box
Created orthogonal box = (0 0 0) to (33.591924 33.591924 33.591924)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 32000 atoms
  using lattice units in orthogonal box = (0 0 0) to (33.591924 33.591924 33.591924)
  create_atoms CPU = 0.001 seconds
mass            1 1.0

velocity        all create 1.44 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    delay 0 every 20 check no

fix             1 all nve

run             100
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 = 24 24 24
  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) = 5.881 | 5.881 | 5.881 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   1.44          -6.7733681      0             -4.6134356     -5.0197073    
       100   0.7574531     -5.7585055      0             -4.6223613      0.20726105   
Loop time of 0.230839 on 4 procs for 100 steps with 32000 atoms

Performance: 187143.043 tau/day, 433.201 timesteps/s, 13.862 Matom-step/s
99.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.18211    | 0.18376    | 0.18584    |   0.3 | 79.60
Neigh   | 0.033629   | 0.033787   | 0.03418    |   0.1 | 14.64
Comm    | 0.007259   | 0.0092728  | 0.01113    |   1.5 |  4.02
Output  | 3.5578e-05 | 3.778e-05  | 4.1359e-05 |   0.0 |  0.02
Modify  | 0.0033806  | 0.0034297  | 0.0034832  |   0.1 |  1.49
Other   |            | 0.0005558  |            |       |  0.24

Nlocal:           8000 ave        8037 max        7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:         9007.5 ave        9050 max        8968 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:         300708 ave      305113 max      297203 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 1202833
Ave neighs/atom = 37.588531
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:00
