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 1 by 1 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 = 0.004 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) = 16.83 | 16.83 | 16.83 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 2.34899 on 1 procs for 100 steps with 32000 atoms

Performance: 18.391 ns/day, 1.305 hours/ns, 42.572 timesteps/s, 1.362 Matom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.0045     | 2.0045     | 2.0045     |   0.0 | 85.33
Neigh   | 0.3191     | 0.3191     | 0.3191     |   0.0 | 13.58
Comm    | 0.0084135  | 0.0084135  | 0.0084135  |   0.0 |  0.36
Output  | 0.00019136 | 0.00019136 | 0.00019136 |   0.0 |  0.01
Modify  | 0.012899   | 0.012899   | 0.012899   |   0.0 |  0.55
Other   |            | 0.003925   |            |       |  0.17

Nlocal:          32000 ave       32000 max       32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          19909 ave       19909 max       19909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1207784
Ave neighs/atom = 37.74325
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:02
