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 = 3.6200001 3.6200001 3.6200001
Created orthogonal box = (0.0000000 -44.039201 0.0000000) to (22.019601 44.039201 3.6200001)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 4.1658704 4.1658704 3.6200001
Created 296 atoms
  using lattice units in orthogonal box = (0.0000000 -44.039201 0.0000000) to (22.019601 44.039201 3.6200001)
  create_atoms CPU = 0.002 seconds
296 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 4.1658704 4.1658704 3.6200001
Created 298 atoms
  using lattice units in orthogonal box = (0.0000000 -44.039201 0.0000000) to (22.019601 44.039201 3.6200001)
  create_atoms CPU = 0.001 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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 6 23 1
  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 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 6 atoms, new total = 588

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_803527979660_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 6 23 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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) = 4.920 | 4.920 | 4.920 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -2030.6339            0   -2030.6339     12897.47 
      72            0   -2074.0112            0   -2074.0112   -2082.7877 
Loop time of 1.7316 on 1 procs for 72 steps with 588 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 = 
      -2030.6338758064   -2074.0094949293  -2074.01117655476
  Force two-norm initial, final = 133.63520 0.14107160
  Force max component initial, final = 45.978286 0.036029768
  Final line search alpha, max atom move = 1.0000000 0.036029768
  Iterations, force evaluations = 72 137

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6857     | 1.6857     | 1.6857     |   0.0 | 97.35
Neigh   | 0.013809   | 0.013809   | 0.013809   |   0.0 |  0.80
Comm    | 0.019061   | 0.019061   | 0.019061   |   0.0 |  1.10
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.01304    |            |       |  0.75

Nlocal:        588.000 ave         588 max         588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5867.00 ave        5867 max        5867 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:      101436.0 ave      101436 max      101436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101436
Ave neighs/atom = 172.51020
Neighbor list builds = 1
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 6 23 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 72
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.920 | 4.920 | 4.920 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
      72            0   -2074.0112            0   -2074.0112   -2082.7877    7020.8136 
      77            0   -2074.0479            0   -2074.0479    180.87019    7008.6768 
Loop time of 0.0894423 on 1 procs for 5 steps with 588 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 = 
     -2074.01117655476   -2074.0477517346  -2074.04791516613
  Force two-norm initial, final = 19.976597 1.5522534
  Force max component initial, final = 15.058166 1.2265517
  Final line search alpha, max atom move = 0.00081202142 0.00099598622
  Iterations, force evaluations = 5 6

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.085868   | 0.085868   | 0.085868   |   0.0 | 96.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00088278 | 0.00088278 | 0.00088278 |   0.0 |  0.99
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.002691   |            |       |  3.01

Nlocal:        588.000 ave         588 max         588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5895.00 ave        5895 max        5895 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:      101868.0 ave      101868 max      101868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101868
Ave neighs/atom = 173.24490
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 6 23 1
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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) = 5.058 | 5.058 | 5.058 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -2074.0479            0   -2074.0479    180.87019 
Loop time of 6.566e-06 on 1 procs for 0 steps with 588 atoms

167.5% 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   |            | 6.566e-06  |            |       |100.00

Nlocal:        588.000 ave         588 max         588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5917.00 ave        5917 max        5917 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:      101860.0 ave      101860 max      101860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101860
Ave neighs/atom = 173.23129
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 6 23 1
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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) = 5.058 | 5.058 | 5.058 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   -2074.0479   -2074.0479    21.980554     88.35381    3.6088773    180.87019    180.87019    204.34001    281.26522    57.005349     2.394497     211.9986 
Loop time of 7.236e-06 on 1 procs for 0 steps with 588 atoms

221.1% 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   |            | 7.236e-06  |            |       |100.00

Nlocal:        588.000 ave         588 max         588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5917.00 ave        5917 max        5917 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        50930.0 ave       50930 max       50930 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      101860.0 ave      101860 max      101860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 101860
Ave neighs/atom = 173.23129
Neighbor list builds = 0
Dangerous builds = 0
588
-2074.04791516613 eV
2.39449702817586 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:02