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 = 4.0320734 4.0320734 4.0320734
Created orthogonal box = (0.0000000 -45.079951 0.0000000) to (9.0159902 45.079951 4.0320734)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 5.4095941 5.4095941 4.0320734
Created 100 atoms
  using lattice units in orthogonal box = (0.0000000 -45.079951 0.0000000) to (9.0159902 45.079951 4.0320734)
  create_atoms CPU = 0.002 seconds
100 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 5.4095941 5.4095941 4.0320734
Created 102 atoms
  using lattice units in orthogonal box = (0.0000000 -45.079951 0.0000000) to (9.0159902 45.079951 4.0320734)
  create_atoms CPU = 0.001 seconds
102 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 = 7.687316
  ghost atom cutoff = 7.687316
  binsize = 3.843658, bins = 3 24 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 7.687316
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 2 atoms, new total = 200

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_020851069572_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

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 = 7.687316
  ghost atom cutoff = 7.687316
  binsize = 3.843658, bins = 3 24 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.687316
      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) = 4.414 | 4.414 | 4.414 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0    -657.7299            0    -657.7299    8320.6133 
      18            0   -669.81416            0   -669.81416    7400.6282 
Loop time of 0.131523 on 1 procs for 18 steps with 200 atoms

98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -657.729895546116   -669.81374081467  -669.814157442254
  Force two-norm initial, final = 19.204855 0.044175950
  Force max component initial, final = 6.7867376 0.0050953174
  Final line search alpha, max atom move = 1.0000000 0.0050953174
  Iterations, force evaluations = 18 33

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.12658    | 0.12658    | 0.12658    |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0028025  | 0.0028025  | 0.0028025  |   0.0 |  2.13
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.00214    |            |       |  1.63

Nlocal:        200.000 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2639.00 ave        2639 max        2639 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:      26544.0 ave       26544 max       26544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26544
Ave neighs/atom = 132.72000
Neighbor list builds = 0
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 = 7.687316
  ghost atom cutoff = 7.687316
  binsize = 3.843658, bins = 3 24 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.687316
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 18
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.414 | 4.414 | 4.414 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
      18            0   -669.81416            0   -669.81416    7400.6282     3277.595 
      33            0   -670.00464            0   -670.00464    39.970168    3306.1966 
Loop time of 0.07963 on 1 procs for 15 steps with 200 atoms

99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -669.814157442255   -670.00434650546  -670.004637691836
  Force two-norm initial, final = 32.134083 0.71246806
  Force max component initial, final = 30.238226 0.52402192
  Final line search alpha, max atom move = 0.0061043375 0.0031988067
  Iterations, force evaluations = 15 16

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.06836    | 0.06836    | 0.06836    |   0.0 | 85.85
Neigh   | 0.00424    | 0.00424    | 0.00424    |   0.0 |  5.32
Comm    | 0.0015333  | 0.0015333  | 0.0015333  |   0.0 |  1.93
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.005496   |            |       |  6.90

Nlocal:        200.000 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2639.00 ave        2639 max        2639 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:      26136.0 ave       26136 max       26136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26136
Ave neighs/atom = 130.68000
Neighbor list builds = 1
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 = 7.687316
  ghost atom cutoff = 7.687316
  binsize = 3.843658, bins = 3 24 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.687316
      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) = 4.552 | 4.552 | 4.552 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -670.00464            0   -670.00464    39.970168 
Loop time of 5.803e-06 on 1 procs for 0 steps with 200 atoms

224.0% 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   |            | 5.803e-06  |            |       |100.00

Nlocal:        200.000 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2639.00 ave        2639 max        2639 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:      26136.0 ave       26136 max       26136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26136
Ave neighs/atom = 130.68000
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 = 7.687316
  ghost atom cutoff = 7.687316
  binsize = 3.843658, bins = 3 24 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.687316
      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) = 4.552 | 4.552 | 4.552 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   -670.00464   -670.00464    8.9955092    91.431964    4.0198039    39.970168    39.970168   -160.00196    26.745184    253.16728    2.6191475    194.82779 
Loop time of 8.871e-06 on 1 procs for 0 steps with 200 atoms

146.5% 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   |            | 8.871e-06  |            |       |100.00

Nlocal:        200.000 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2639.00 ave        2639 max        2639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        13068.0 ave       13068 max       13068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      26136.0 ave       26136 max       26136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26136
Ave neighs/atom = 130.68000
Neighbor list builds = 0
Dangerous builds = 0
200
-670.004637691836 eV
2.61914751935176 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:00