LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-442-gf1c2a22e2d)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:551)
# orthogonal box for bcc lattice unit cell

lattice       bcc 1.0
Lattice spacing in x,y,z = 1.259921 1.259921 1.259921

region        mybox block 0 1 0 1 0 1
create_box    1 mybox
Created orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
  1 by 2 by 2 MPI processor grid
create_atoms  1 box
Created 2 atoms
  using lattice units in orthogonal box = (0 0 0) to (1.259921 1.259921 1.259921)
  create_atoms CPU = 0.000 seconds

mass          * 1.0

write_data    tmp.data.bcc.orthog
System init for write_data ...
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210)

pair_style    lj/cut 1.1
pair_coeff    * * 1.0 1.0

neighbor      0.0 bin

thermo_style  custom step pe avecx avecy avecz bvecx bvecy bvecz               cvecx cvecy cvecz pxx pyy pzz vol

dump          1 all custom 100 tmp.dump.bcc.orthog id type x y z

run           0
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.1
  ghost atom cutoff = 1.1
  binsize = 0.55, bins = 3 3 3
  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) = 2.948 | 3.011 | 3.073 Mbytes
   Step         PotEng         Avecx          Avecy          Avecz          Bvecx          Bvecy          Bvecz          Cvecx          Cvecy          Cvecz           Pxx            Pyy            Pzz           Volume    
         0  -3.8628258      1.259921       0              0              0              1.259921       0              0              0              1.259921       3.5116598      3.5116598      3.5116598      2            
Loop time of 1.3815e-06 on 4 procs for 0 steps with 2 atoms

54.3% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1.382e-06  |            |       |100.00

Nlocal:            0.5 ave           1 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:           19.5 ave          20 max          19 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:              2 ave           4 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 8
Ave neighs/atom = 4
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
