LAMMPS (23 Jun 2022)
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 = 4.0446508 4.0446508 4.0446508
Created orthogonal box = (0 -76.314318 0) to (38.157159 76.314318 4.0446508)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 5.5735176 5.5735176 4.0446508
Created 712 atoms
  using lattice units in orthogonal box = (0 -76.314318 0) to (38.157159 76.314318 4.0446508)
  create_atoms CPU = 0.003 seconds
712 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 5.5735176 5.5735176 4.0446508
Created 714 atoms
  using lattice units in orthogonal box = (0 -76.314318 0) to (38.157159 76.314318 4.0446508)
  create_atoms CPU = 0.003 seconds
714 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 45 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, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 0 atoms, new total = 1426

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

Your simulation uses code contributions which should be cited:
- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
- OpenKIM potential: https://openkim.org/cite/MO_618133763375_002#item-citation
The log file lists these citations in BibTeX format.

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

WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 45 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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) = 5.083 | 5.083 | 5.083 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -4634.9801      0             -4634.9801      18429.684    
        86   0             -4780.8463      0             -4780.8463      3828.9098    
Loop time of 19.1478 on 1 procs for 86 steps with 1426 atoms

99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -4634.98006488203  -4780.84186577958  -4780.84631210485
  Force two-norm initial, final = 202.41582 0.17089419
  Force max component initial, final = 64.159898 0.031602187
  Final line search alpha, max atom move = 1 0.031602187
  Iterations, force evaluations = 86 158

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.055     | 19.055     | 19.055     |   0.0 | 99.51
Neigh   | 0.034764   | 0.034764   | 0.034764   |   0.0 |  0.18
Comm    | 0.030289   | 0.030289   | 0.030289   |   0.0 |  0.16
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.02789    |            |       |  0.15

Nlocal:           1426 ave        1426 max        1426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7824 ave        7824 max        7824 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:       110808 ave      110808 max      110808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110808
Ave neighs/atom = 77.70547
Neighbor list builds = 2
Dangerous builds = 0
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 45 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 86
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 5.075 | 5.075 | 5.075 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
        86   0             -4780.8463      0             -4780.8463      3828.9098      23555.541    
        94   0             -4781.1721      0             -4781.1721      11.296283      23667.826    
Loop time of 1.17776 on 1 procs for 8 steps with 1426 atoms

99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -4780.84631210485  -4781.17201492581  -4781.17210512109
  Force two-norm initial, final = 113.83583 0.71518701
  Force max component initial, final = 104.24255 0.49340273
  Final line search alpha, max atom move = 0.00049269016 0.00024309467
  Iterations, force evaluations = 8 9

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1534     | 1.1534     | 1.1534     |   0.0 | 97.93
Neigh   | 0.016342   | 0.016342   | 0.016342   |   0.0 |  1.39
Comm    | 0.001947   | 0.001947   | 0.001947   |   0.0 |  0.17
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.006106   |            |       |  0.52

Nlocal:           1426 ave        1426 max        1426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6974 ave        6974 max        6974 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:       110744 ave      110744 max      110744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110744
Ave neighs/atom = 77.660589
Neighbor list builds = 1
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 46 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.303 | 5.303 | 5.303 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -4781.1721      0             -4781.1721      11.296283    
Loop time of 6.115e-06 on 1 procs for 0 steps with 1426 atoms

0.0% 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   |            | 6.115e-06  |            |       |100.00

Nlocal:           1426 ave        1426 max        1426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6974 ave        6974 max        6974 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:       110744 ave      110744 max      110744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110744
Ave neighs/atom = 77.660589
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 46 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Per MPI rank memory allocation (min/avg/max) = 5.303 | 5.303 | 5.303 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  -4781.1721     -4781.1721      38.13126       153.69307      4.0385264      11.296283      11.296283      33.377872      21.834512     -21.323536      2.5312115      544.44354    
Loop time of 7.327e-06 on 1 procs for 0 steps with 1426 atoms

327.6% 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   |            | 7.327e-06  |            |       |100.00

Nlocal:           1426 ave        1426 max        1426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6974 ave        6974 max        6974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          55372 ave       55372 max       55372 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       110744 ave      110744 max      110744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 110744
Ave neighs/atom = 77.660589
Neighbor list builds = 0
Dangerous builds = 0
1426
-4781.17210512109 eV
2.53121146250942 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:21