LAMMPS (2 Aug 2023 - Update 1)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 3.6149601 3.6149601 3.6149601
Created orthogonal box = (0 -42.772785 0) to (52.385749 42.772785 8.8548077)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 5.9869427 5.4993581 5.9032052
Created 1664 atoms
  using lattice units in orthogonal box = (0 -42.772785 0) to (52.385749 42.772785 8.8548077)
  create_atoms CPU = 0.001 seconds
1664 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 5.9869427 5.4993581 5.9032052
Created 1688 atoms
  using lattice units in orthogonal box = (0 -42.772785 0) to (52.385749 42.772785 8.8548077)
  create_atoms CPU = 0.001 seconds
1688 atoms in group lower
Displacing atoms ...
System init for delete_atoms ...
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 10 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.8256185
  ghost atom cutoff = 9.8256185
  binsize = 4.9128093, bins = 11 18 2
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) command delete_atoms, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 0 atoms, new total = 3352

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- OpenKIM Project: doi:10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/MO_870117231765_000#item-citation
The log file lists these citations in BibTeX format.

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
Generated 0 of 1 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 = 9.8256185
  ghost atom cutoff = 9.8256185
  binsize = 4.9128093, bins = 11 18 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 0
Per MPI rank memory allocation (min/avg/max) = 12.97 | 12.97 | 12.97 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -11365.054      0             -11365.054      37405.968    
        89   0             -11826.6        0             -11826.6        9746.7336    
Loop time of 3.70468 on 1 procs for 89 steps with 3352 atoms

100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -11365.0538136457  -11826.5902244402  -11826.5999968489
  Force two-norm initial, final = 316.3736 0.32234912
  Force max component initial, final = 146.38842 0.042171132
  Final line search alpha, max atom move = 1 0.042171132
  Iterations, force evaluations = 89 139

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5448     | 3.5448     | 3.5448     |   0.0 | 95.68
Neigh   | 0.14079    | 0.14079    | 0.14079    |   0.0 |  3.80
Comm    | 0.0097462  | 0.0097462  | 0.0097462  |   0.0 |  0.26
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.009378   |            |       |  0.25

Nlocal:           3352 ave        3352 max        3352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          14915 ave       14915 max       14915 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.09514e+06 ave 1.09514e+06 max 1.09514e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1095138
Ave neighs/atom = 326.71181
Neighbor list builds = 5
Dangerous builds = 0
Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization
Generated 0 of 1 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 = 9.8256185
  ghost atom cutoff = 9.8256185
  binsize = 4.9128093, bins = 11 18 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 89
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
 (src/min.cpp:225)
Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
        89   0             -11826.6        0             -11826.6        9746.7336      39681.659    
        97   0             -11828.063      0             -11828.063     -220.22161      39963.083    
Loop time of 0.21938 on 1 procs for 8 steps with 3352 atoms

100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
      -11826.599996849  -11828.0511931375  -11828.0630156649
  Force two-norm initial, final = 461.04072 9.631466
  Force max component initial, final = 399.38324 6.5731214
  Final line search alpha, max atom move = 4.4084515e-05 0.00028977287
  Iterations, force evaluations = 8 9

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.21663    | 0.21663    | 0.21663    |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0005241  | 0.0005241  | 0.0005241  |   0.0 |  0.24
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.002224   |            |       |  1.01

Nlocal:           3352 ave        3352 max        3352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          14920 ave       14920 max       14920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.09417e+06 ave 1.09417e+06 max 1.09417e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1094168
Ave neighs/atom = 326.42243
Neighbor list builds = 0
Dangerous builds = 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 10 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.8256185
  ghost atom cutoff = 9.8256185
  binsize = 4.9128093, bins = 11 18 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) compute centro/atom, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (3) compute pair/local, occasional, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 12.87 | 12.87 | 12.87 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -11828.063      0             -11828.063     -220.22161    
Loop time of 8.41e-07 on 1 procs for 0 steps with 3352 atoms

237.8% CPU use with 1 MPI tasks x 1 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   |            | 8.41e-07   |            |       |100.00

Nlocal:           3352 ave        3352 max        3352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          14920 ave       14920 max       14920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.08099e+06 ave 1.08099e+06 max 1.08099e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1080990
Ave neighs/atom = 322.49105
Neighbor list builds = 0
Dangerous builds = 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 10 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.8256185
  ghost atom cutoff = 9.8256185
  binsize = 4.9128093, bins = 11 18 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) compute centro/atom, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (3) compute pair/local, occasional, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 12.87 | 12.87 | 12.87 Mbytes
   Step       v_pe_metal   c_particle_engsum   v_lx_metal     v_ly_metal     v_lz_metal       Press      v_press_metal   v_pxx_metal    v_pyy_metal    v_pzz_metal   v_mindist_metal v_csymsum_metal
         0  -11828.063     -11828.063      52.401112      86.213564      8.8459174     -220.22161     -220.22161     -218.36584     -179.03786     -263.26115      2.3894885      2074.2857    
Loop time of 6.61e-07 on 1 procs for 0 steps with 3352 atoms

302.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 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   |            | 6.61e-07   |            |       |100.00

Nlocal:           3352 ave        3352 max        3352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          14920 ave       14920 max       14920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         540495 ave      540495 max      540495 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.08099e+06 ave 1.08099e+06 max 1.08099e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1080990
Ave neighs/atom = 322.49105
Neighbor list builds = 0
Dangerous builds = 0
3352
-11828.0630156649 eV
2.38948847068984 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:04