LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-784-g8c564460e6-modified)
  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*$x
variable        xx equal 20*2
variable        yy equal 20*$y
variable        yy equal 20*2
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 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 (144.6 144.6 72.3)
  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 (144.6 144.6 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 = 49 49 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) = 17.13 | 17.13 | 17.13 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   1600          -453120         0             -426647.73      18704.012    
        50   779.50001     -439457.02      0             -426560.06      52355.276    
       100   797.97828     -439764.76      0             -426562.07      51474.74     
Loop time of 2.6471 on 4 procs for 100 steps with 128000 atoms

Performance: 16.320 ns/day, 1.471 hours/ns, 37.777 timesteps/s, 4.835 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    | 2.1797     | 2.1945     | 2.2029     |   0.6 | 82.90
Neigh   | 0.36186    | 0.36355    | 0.36453    |   0.2 | 13.73
Comm    | 0.038468   | 0.049112   | 0.066931   |   5.0 |  1.86
Output  | 0.00019847 | 0.00021211 | 0.00023473 |   0.0 |  0.01
Modify  | 0.027395   | 0.028328   | 0.029054   |   0.4 |  1.07
Other   |            | 0.01136    |            |       |  0.43

Nlocal:          32000 ave       32092 max       31914 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost:          19910 ave       19997 max       19818 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs:    1.20728e+06 ave 1.21142e+06 max  1.2036e+06 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 4829126
Ave neighs/atom = 37.727547
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:02
