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 = 2.8636573 2.8636573 2.8636573
Created orthogonal box = (0.0000000 -53.112931 0.0000000) to (18.778257 53.112931 4.0498230)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 4.8037401 4.9407378 4.0498230
Created 344 atoms
  using lattice units in orthogonal box = (0.0000000 -53.112931 0.0000000) to (18.778257 53.112931 4.0498230)
  create_atoms CPU = 0.004 seconds
344 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 4.8037401 4.9407378 4.0498230
Created 346 atoms
  using lattice units in orthogonal box = (0.0000000 -53.112931 0.0000000) to (18.778257 53.112931 4.0498230)
  create_atoms CPU = 0.004 seconds
346 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 7 36 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
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 2 atoms, new total = 688

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_321233176498_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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 7 36 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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) = 4.527 | 4.527 | 4.527 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -2441.0759            0   -2441.0759    99322.002 
     116            0   -2941.1637            0   -2941.1637     5784.219 
Loop time of 10.253 on 1 procs for 116 steps with 688 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 = 
     -2441.07594381028   -2941.1612453768  -2941.16369267404
  Force two-norm initial, final = 994.38909 0.14780920
  Force max component initial, final = 274.02862 0.023777875
  Final line search alpha, max atom move = 1.0000000 0.023777875
  Iterations, force evaluations = 116 210

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.181     | 10.181     | 10.181     |   0.0 | 99.30
Neigh   | 0.026125   | 0.026125   | 0.026125   |   0.0 |  0.25
Comm    | 0.023854   | 0.023854   | 0.023854   |   0.0 |  0.23
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.02177    |            |       |  0.21

Nlocal:        688.000 ave         688 max         688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4336.00 ave        4336 max        4336 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:      44236.0 ave       44236 max       44236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 44236
Ave neighs/atom = 64.296512
Neighbor list builds = 3
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 7 36 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 116
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
     116            0   -2941.1637            0   -2941.1637     5784.219    8078.3299 
     121            0   -2941.2827            0   -2941.2827   -25.738095    8105.3816 
Loop time of 0.359998 on 1 procs for 5 steps with 688 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 = 
     -2941.16369267404  -2941.28263139646   -2941.2826689413
  Force two-norm initial, final = 65.200991 0.28970039
  Force max component initial, final = 62.445467 0.13616892
  Final line search alpha, max atom move = 0.0013346973 0.00018174430
  Iterations, force evaluations = 5 7

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.35651    | 0.35651    | 0.35651    |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00078915 | 0.00078915 | 0.00078915 |   0.0 |  0.22
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.002701   |            |       |  0.75

Nlocal:        688.000 ave         688 max         688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4336.00 ave        4336 max        4336 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:      44272.0 ave       44272 max       44272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 44272
Ave neighs/atom = 64.348837
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 7 36 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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) = 4.665 | 4.665 | 4.665 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -2941.2827            0   -2941.2827   -25.738095 
Loop time of 7.898e-06 on 1 procs for 0 steps with 688 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   |            | 7.898e-06  |            |       |100.00

Nlocal:        688.000 ave         688 max         688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4336.00 ave        4336 max        4336 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:      44256.0 ave       44256 max       44256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 44256
Ave neighs/atom = 64.325581
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 7 36 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      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) = 4.665 | 4.665 | 4.665 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   -2941.2827   -2941.2827    18.783135    106.63727    4.0466568   -25.738095   -25.738095   -25.537869   -27.020516   -24.655899      2.30052    323.65979 
Loop time of 7.046e-06 on 1 procs for 0 steps with 688 atoms

255.5% 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   |            | 7.046e-06  |            |       |100.00

Nlocal:        688.000 ave         688 max         688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4336.00 ave        4336 max        4336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        22128.0 ave       22128 max       22128 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      44256.0 ave       44256 max       44256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 44256
Ave neighs/atom = 64.325581
Neighbor list builds = 0
Dangerous builds = 0
688
-2941.2826689413 eV
2.30052003926593 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:11