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 = 4.0452598 4.0452598 4.0452598
Created orthogonal box = (0.0000000 -59.452934 0.0000000) to (21.019786 59.452934 5.7208612)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 5.4495743 6.6058816 5.7208612
Created 432 atoms
  using lattice units in orthogonal box = (0.0000000 -59.452934 0.0000000) to (21.019786 59.452934 5.7208612)
  create_atoms CPU = 0.001 seconds
432 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 5.4495743 6.6058816 5.7208612
Created 434 atoms
  using lattice units in orthogonal box = (0.0000000 -59.452934 0.0000000) to (21.019786 59.452934 5.7208612)
  create_atoms CPU = 0.001 seconds
434 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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 5 28 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 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 4 atoms, new total = 862

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_106969701023_005#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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 5 28 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      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) = 4.999 | 4.999 | 4.999 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -2724.2541            0   -2724.2541    34418.783 
      75            0   -2932.2044            0   -2932.2044    3492.4921 
Loop time of 1.23398 on 1 procs for 75 steps with 862 atoms

98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -2724.25405838431  -2932.20171224016  -2932.20442204498
  Force two-norm initial, final = 436.12184 0.11474478
  Force max component initial, final = 117.15881 0.031378074
  Final line search alpha, max atom move = 1.0000000 0.031378074
  Iterations, force evaluations = 75 125

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1932     | 1.1932     | 1.1932     |   0.0 | 96.70
Neigh   | 0.024906   | 0.024906   | 0.024906   |   0.0 |  2.02
Comm    | 0.0087963  | 0.0087963  | 0.0087963  |   0.0 |  0.71
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.00706    |            |       |  0.57

Nlocal:        862.000 ave         862 max         862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6202.00 ave        6202 max        6202 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:      121776.0 ave      121776 max      121776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121776
Ave neighs/atom = 141.27146
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 5 28 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 75
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.999 | 4.999 | 4.999 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
      75            0   -2932.2044            0   -2932.2044    3492.4921    14298.583 
      82            0   -2932.3807            0   -2932.3807    -80.48677     14360.53 
Loop time of 0.138223 on 1 procs for 7 steps with 862 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 = 
     -2932.20442204497  -2932.37991362901  -2932.38074016923
  Force two-norm initial, final = 65.321710 1.3093273
  Force max component initial, final = 61.175241 0.98773635
  Final line search alpha, max atom move = 0.00039444657 0.00038960922
  Iterations, force evaluations = 7 8

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.13367    | 0.13367    | 0.13367    |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00085697 | 0.00085697 | 0.00085697 |   0.0 |  0.62
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.003695   |            |       |  2.67

Nlocal:        862.000 ave         862 max         862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6266.00 ave        6266 max        6266 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:      121796.0 ave      121796 max      121796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121796
Ave neighs/atom = 141.29466
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 5 29 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      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) = 5.137 | 5.137 | 5.137 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -2932.3807            0   -2932.3807    -80.48677 
Loop time of 3.037e-06 on 1 procs for 0 steps with 862 atoms

164.6% 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   |            | 3.037e-06  |            |       |100.00

Nlocal:        862.000 ave         862 max         862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6266.00 ave        6266 max        6266 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:      121452.0 ave      121452 max      121452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121452
Ave neighs/atom = 140.89559
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 5 29 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      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) = 5.137 | 5.137 | 5.137 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   -2932.3807   -2932.3807    20.986535    119.67253    5.7178829    -80.48677    -80.48677    -110.0255     -77.0104   -54.424407    2.5407223    552.45618 
Loop time of 3e-06 on 1 procs for 0 steps with 862 atoms

166.7% 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   |            | 3e-06      |            |       |100.00

Nlocal:        862.000 ave         862 max         862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6266.00 ave        6266 max        6266 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        60726.0 ave       60726 max       60726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121452.0 ave      121452 max      121452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121452
Ave neighs/atom = 140.89559
Neighbor list builds = 0
Dangerous builds = 0
862
-2932.38074016922 eV
2.54072234712642 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:01