LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-808-g67067cbc80)
  using 1 OpenMP thread(s) per MPI task
# bulk Cu lattice

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           metal
atom_style      atomic

lattice         fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
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 (72.3 72.3 72.3)
  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 (72.3 72.3 72.3)
  create_atoms CPU = 0.001 seconds

pair_style      eam
pair_coeff      1 1 Cu_u3.eam
Reading eam potential file Cu_u3.eam with DATE: 2007-06-11

velocity        all create 1600.0 376847 loop geom

neighbor        1.0 bin
neigh_modify    every 1 delay 5 check yes

fix             1 all nve

timestep        0.005
thermo          50

run             100
Neighbor list info ...
  update: every = 1 steps, delay = 5 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.95
  ghost atom cutoff = 5.95
  binsize = 2.975, bins = 25 25 25
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam, 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) = 7.382 | 7.382 | 7.382 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   1600          -113280         0             -106662.09      18703.573    
        50   781.69049     -109873.35      0             -106640.13      52273.088    
       100   801.832       -109957.3       0             -106640.77      51322.821    
Loop time of 0.632615 on 4 procs for 100 steps with 32000 atoms

Performance: 68.288 ns/day, 0.351 hours/ns, 158.074 timesteps/s, 5.058 Matom-step/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.53032    | 0.53166    | 0.5323     |   0.1 | 84.04
Neigh   | 0.083688   | 0.083977   | 0.084342   |   0.1 | 13.27
Comm    | 0.010172   | 0.010735   | 0.011792   |   0.6 |  1.70
Output  | 6.7649e-05 | 7.0092e-05 | 7.305e-05  |   0.0 |  0.01
Modify  | 0.0040301  | 0.0041093  | 0.0042195  |   0.1 |  0.65
Other   |            | 0.002059   |            |       |  0.33

Nlocal:           8000 ave        8008 max        7993 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:        9130.25 ave        9138 max        9122 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:         301946 ave      302392 max      301360 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 1207784
Ave neighs/atom = 37.74325
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:00
