LAMMPS (30 Jul 2021)
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 = 4.0499992 4.0499992 4.0499992
Created orthogonal box = (0.0000000 -49.270366 0.0000000) to (24.635183 49.270366 4.0499992)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 4.6607103 4.6607103 4.0499992
Created 296 atoms
  using lattice units in orthogonal box = (0.0000000 -49.270366 0.0000000) to (24.635183 49.270366 4.0499992)
  create_atoms CPU = 0.001 seconds
296 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 4.6607103 4.6607103 4.0499992
Created 298 atoms
  using lattice units in orthogonal box = (0.0000000 -49.270366 0.0000000) to (24.635183 49.270366 4.0499992)
  create_atoms CPU = 0.000 seconds
298 atoms in group lower
Displacing atoms ...
System init for delete_atoms ...
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 8 29 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 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 2 atoms, new total = 592

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_262519520678_001#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:189)
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 8 29 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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) = 4.499 | 4.499 | 4.499 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -1606.9409            0   -1606.9409    63725.571 
      73            0   -1977.5475            0   -1977.5475    3290.1092 
Loop time of 3.81965 on 1 procs for 73 steps with 592 atoms

99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -1606.94090019407   -1977.5459220169  -1977.54746037985
  Force two-norm initial, final = 670.93219 0.11241362
  Force max component initial, final = 226.90594 0.014400902
  Final line search alpha, max atom move = 1.0000000 0.014400902
  Iterations, force evaluations = 73 129

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8016     | 3.8016     | 3.8016     |   0.0 | 99.53
Neigh   | 0.0074935  | 0.0074935  | 0.0074935  |   0.0 |  0.20
Comm    | 0.0056343  | 0.0056343  | 0.0056343  |   0.0 |  0.15
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.004938   |            |       |  0.13

Nlocal:        592.000 ave         592 max         592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4159.00 ave        4159 max        4159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      48220.0 ave       48220 max       48220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 48220
Ave neighs/atom = 81.452703
Neighbor list builds = 2
Dangerous builds = 0
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189)
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 8 29 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 73
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.499 | 4.499 | 4.499 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
      73            0   -1977.5475            0   -1977.5475    3290.1092    9831.6525 
      80            0   -1977.6473            0   -1977.6473    30.113354    9872.8025 
Loop time of 0.267144 on 1 procs for 7 steps with 592 atoms

98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -1977.54746037985  -1977.64711534655  -1977.64728012707
  Force two-norm initial, final = 39.721134 0.60085325
  Force max component initial, final = 34.718211 0.54873344
  Final line search alpha, max atom move = 0.00059623908 0.00032717632
  Iterations, force evaluations = 7 8

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.26528    | 0.26528    | 0.26528    |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00031522 | 0.00031522 | 0.00031522 |   0.0 |  0.12
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.00155    |            |       |  0.58

Nlocal:        592.000 ave         592 max         592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4167.00 ave        4167 max        4167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      47736.0 ave       47736 max       47736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 47736
Ave neighs/atom = 80.635135
Neighbor list builds = 0
Dangerous builds = 0
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 8 29 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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) = 4.637 | 4.637 | 4.637 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -1977.6473            0   -1977.6473    30.113354 
Loop time of 1.641e-06 on 1 procs for 0 steps with 592 atoms

182.8% 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   |            | 1.641e-06  |            |       |100.00

Nlocal:        592.000 ave         592 max         592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4167.00 ave        4167 max        4167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      46960.0 ave       46960 max       46960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46960
Ave neighs/atom = 79.324324
Neighbor list builds = 0
Dangerous builds = 0
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 8 29 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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) = 4.637 | 4.637 | 4.637 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   -1977.6473   -1977.6473    24.647389    99.130743    4.0407424    30.113354    30.113354    21.205343     89.58265   -20.447932    2.5414965    235.21506 
Loop time of 1.728e-06 on 1 procs for 0 steps with 592 atoms

231.5% 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   |            | 1.728e-06  |            |       |100.00

Nlocal:        592.000 ave         592 max         592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4167.00 ave        4167 max        4167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        23480.0 ave       23480 max       23480 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      46960.0 ave       46960 max       46960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46960
Ave neighs/atom = 79.324324
Neighbor list builds = 0
Dangerous builds = 0
592
-1977.64728012707 eV
2.54149650370386 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:04