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 -43.562222 0) to (21.781111 43.562222 4.0446508)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 5.2575096 5.2575096 4.0446508
Created 231 atoms
  using lattice units in orthogonal box = (0 -43.562222 0) to (21.781111 43.562222 4.0446508)
  create_atoms CPU = 0.002 seconds
231 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 5.2575096 5.2575096 4.0446508
Created 233 atoms
  using lattice units in orthogonal box = (0 -43.562222 0) to (21.781111 43.562222 4.0446508)
  create_atoms CPU = 0.001 seconds
233 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 = 7 26 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 = 464

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 = 7 26 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) = 4.455 | 4.455 | 4.455 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -1363.9316      0             -1363.9316      50177.897    
        69   0             -1552.1089      0             -1552.1089      5722.1395    
Loop time of 5.03925 on 1 procs for 69 steps with 464 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 = 
     -1363.93163628368  -1552.10745664666  -1552.10886982242
  Force two-norm initial, final = 299.26754 0.091622512
  Force max component initial, final = 78.24407 0.016770188
  Final line search alpha, max atom move = 1 0.016770188
  Iterations, force evaluations = 69 112

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0031     | 5.0031     | 5.0031     |   0.0 | 99.28
Neigh   | 0.017105   | 0.017105   | 0.017105   |   0.0 |  0.34
Comm    | 0.0095027  | 0.0095027  | 0.0095027  |   0.0 |  0.19
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.009502   |            |       |  0.19

Nlocal:            464 ave         464 max         464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3020 ave        3020 max        3020 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:        35968 ave       35968 max       35968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 35968
Ave neighs/atom = 77.517241
Neighbor list builds = 3
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 = 7 26 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  : 69
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.455 | 4.455 | 4.455 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
        69   0             -1552.1089      0             -1552.1089      5722.1395      7675.4011    
        82   0             -1552.4111      0             -1552.4111      2.8218015      7730.0664    
Loop time of 0.668382 on 1 procs for 13 steps with 464 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 = 
     -1552.10886982242  -1552.41063747951  -1552.41110770075
  Force two-norm initial, final = 58.301954 0.38427723
  Force max component initial, final = 54.980189 0.079381958
  Final line search alpha, max atom move = 0.00085751583 6.8071285e-05
  Iterations, force evaluations = 13 14

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.65727    | 0.65727    | 0.65727    |   0.0 | 98.34
Neigh   | 0.0055216  | 0.0055216  | 0.0055216  |   0.0 |  0.83
Comm    | 0.0013025  | 0.0013025  | 0.0013025  |   0.0 |  0.19
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.004286   |            |       |  0.64

Nlocal:            464 ave         464 max         464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3000 ave        3000 max        3000 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:        35928 ave       35928 max       35928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 35928
Ave neighs/atom = 77.431034
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 = 7 26 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) = 4.632 | 4.632 | 4.632 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -1552.4111      0             -1552.4111      2.8218015    
Loop time of 6.615e-06 on 1 procs for 0 steps with 464 atoms

211.6% 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   |            | 6.615e-06  |            |       |100.00

Nlocal:            464 ave         464 max         464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3000 ave        3000 max        3000 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:        35928 ave       35928 max       35928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 35928
Ave neighs/atom = 77.431034
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 = 7 26 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) = 4.632 | 4.632 | 4.632 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  -1552.4111     -1552.4111      21.743881      88.211961      4.0301266      2.8218015      2.8218015      16.108568     -14.562764      6.9196001      2.5560248      347.17436    
Loop time of 6.505e-06 on 1 procs for 0 steps with 464 atoms

276.7% 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   |            | 6.505e-06  |            |       |100.00

Nlocal:            464 ave         464 max         464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3000 ave        3000 max        3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          17964 ave       17964 max       17964 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        35928 ave       35928 max       35928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 35928
Ave neighs/atom = 77.431034
Neighbor list builds = 0
Dangerous builds = 0
464
-1552.41110770075 eV
2.5560247589869 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:06