LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-784-g8c564460e6-modified)
  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*$x
variable        xx equal 20*2
variable        yy equal 20*$y
variable        yy equal 20*2
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 40 0 ${yy} 0 ${zz}
region          box block 0 40 0 40 0 ${zz}
region          box block 0 40 0 40 0 20
create_box      1 box
Created orthogonal box = (0 0 0) to (67.183848 67.183848 33.591924)
  2 by 2 by 1 MPI processor grid
create_atoms    1 box
Created 128000 atoms
  using lattice units in orthogonal box = (0 0 0) to (67.183848 67.183848 33.591924)
  create_atoms CPU = 0.004 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 = 48 48 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) = 14.12 | 14.12 | 14.12 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   1.44          -6.7733681      0             -4.6133849     -5.0196788    
       100   0.75841891    -5.759957       0             -4.6223375      0.20008866   
Loop time of 0.961718 on 4 procs for 100 steps with 128000 atoms

Performance: 44919.610 tau/day, 103.981 timesteps/s, 13.310 Matom-step/s
99.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.76816    | 0.7701     | 0.77277    |   0.2 | 80.08
Neigh   | 0.13077    | 0.13132    | 0.13191    |   0.1 | 13.65
Comm    | 0.026232   | 0.02948    | 0.03169    |   1.2 |  3.07
Output  | 0.00011422 | 0.00012437 | 0.0001401  |   0.0 |  0.01
Modify  | 0.026175   | 0.026553   | 0.026857   |   0.2 |  2.76
Other   |            | 0.004141   |            |       |  0.43

Nlocal:          32000 ave       32060 max       31939 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:        19630.8 ave       19681 max       19562 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs:    1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min
Histogram: 1 0 0 0 0 0 0 2 0 1

Total # of neighbors = 4807797
Ave neighs/atom = 37.560914
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:01
