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 = 3.6063026 3.6063026 3.6063026
Created orthogonal box = (0.0000000 -51.000820 0.0000000) to (25.500410 51.000820 3.6063026)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 4.0800656 4.0800656 3.6063026
Created 400 atoms
  using lattice units in orthogonal box = (0.0000000 -51.000820 0.0000000) to (25.500410 51.000820 3.6063026)
  create_atoms CPU = 0.001 seconds
400 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 4.0800656 4.0800656 3.6063026
Created 402 atoms
  using lattice units in orthogonal box = (0.0000000 -51.000820 0.0000000) to (25.500410 51.000820 3.6063026)
  create_atoms CPU = 0.000 seconds
402 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 = 11.97749
  ghost atom cutoff = 11.97749
  binsize = 5.988745, bins = 5 18 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 11.97749
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 6 atoms, new total = 796

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_147603128437_004#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 = 11.97749
  ghost atom cutoff = 11.97749
  binsize = 5.988745, bins = 5 18 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.97749
      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) = 6.635 | 6.635 | 6.635 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -3090.4369            0   -3090.4369    41956.736 
      61            0   -3328.2833            0   -3328.2833   -1858.5536 
Loop time of 5.08919 on 1 procs for 61 steps with 796 atoms

95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -3090.43685541933  -3328.28113042498   -3328.2832654105
  Force two-norm initial, final = 439.22075 0.18364565
  Force max component initial, final = 147.46136 0.032218815
  Final line search alpha, max atom move = 1.0000000 0.032218815
  Iterations, force evaluations = 61 111

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9909     | 4.9909     | 4.9909     |   0.0 | 98.07
Neigh   | 0.045361   | 0.045361   | 0.045361   |   0.0 |  0.89
Comm    | 0.040636   | 0.040636   | 0.040636   |   0.0 |  0.80
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.01232    |            |       |  0.24

Nlocal:        796.000 ave         796 max         796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        13502.0 ave       13502 max       13502 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:      490236.0 ave      490236 max      490236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490236
Ave neighs/atom = 615.87437
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 = 11.97749
  ghost atom cutoff = 11.97749
  binsize = 5.988745, bins = 5 18 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.97749
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 61
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
      61            0   -3328.2833            0   -3328.2833   -1858.5536    9380.2948 
      67            0   -3328.3619            0   -3328.3619    120.15187     9369.288 
Loop time of 0.591191 on 1 procs for 6 steps with 796 atoms

64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = energy tolerance
  Energy initial, next-to-last, final = 
     -3328.28326541052  -3328.36063526571  -3328.36185301589
  Force two-norm initial, final = 30.498104 1.3333847
  Force max component initial, final = 25.306872 0.99726002
  Final line search alpha, max atom move = 0.00011355819 0.00011324704
  Iterations, force evaluations = 6 8

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.58293    | 0.58293    | 0.58293    |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0016575  | 0.0016575  | 0.0016575  |   0.0 |  0.28
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.006601   |            |       |  1.12

Nlocal:        796.000 ave         796 max         796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        13478.0 ave       13478 max       13478 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:      490432.0 ave      490432 max      490432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490432
Ave neighs/atom = 616.12060
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 = 11.97749
  ghost atom cutoff = 11.97749
  binsize = 5.988745, bins = 5 17 1
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.97749
      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) = 6.391 | 6.391 | 6.391 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            0   -3328.3619            0   -3328.3619    120.15187 
Loop time of 2.262e-06 on 1 procs for 0 steps with 796 atoms

221.0% 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   |            | 2.262e-06  |            |       |100.00

Nlocal:        796.000 ave         796 max         796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        13518.0 ave       13518 max       13518 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:      488632.0 ave      488632 max      488632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488632
Ave neighs/atom = 613.85930
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 = 11.97749
  ghost atom cutoff = 11.97749
  binsize = 5.988745, bins = 5 17 1
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.97749
      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) = 6.391 | 6.391 | 6.391 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   -3328.3619   -3328.3619    25.457289    101.60672    3.6221965    120.15187    120.15187    101.28568    169.87421    89.295713    2.2995963    214.85546 
Loop time of 2.438e-06 on 1 procs for 0 steps with 796 atoms

246.1% 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   |            | 2.438e-06  |            |       |100.00

Nlocal:        796.000 ave         796 max         796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        13518.0 ave       13518 max       13518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        244316.0 ave      244316 max      244316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      488632.0 ave      488632 max      488632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488632
Ave neighs/atom = 613.85930
Neighbor list builds = 0
Dangerous builds = 0
796
-3328.3618530159 eV
2.29959628166976 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:06