LAMMPS (23 Jun 2022)
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 = 4.0446508 4.0446508 4.0446508
Created orthogonal box = (0 -40.446508 0) to (20.223254 40.446508 4.0446508)
  1 by 1 by 1 MPI processor grid
Lattice spacing in x,y,z = 5.6625111 5.6625111 4.0446508
Created 200 atoms
  using lattice units in orthogonal box = (0 -40.446508 0) to (20.223254 40.446508 4.0446508)
  create_atoms CPU = 0.002 seconds
200 atoms in group upper
Displacing atoms ...
Lattice spacing in x,y,z = 5.6625111 5.6625111 4.0446508
Created 202 atoms
  using lattice units in orthogonal box = (0 -40.446508 0) to (20.223254 40.446508 4.0446508)
  create_atoms CPU = 0.001 seconds
202 atoms in group lower
Displacing atoms ...
System init for delete_atoms ...
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 6 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 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Deleted 2 atoms, new total = 400

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_618133763375_002#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:187)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 6 24 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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) = 4.442 | 4.442 | 4.442 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -1306.1877      0             -1306.1877      18218.139    
        41   0             -1339.5019      0             -1339.5019      3813.7913    
Loop time of 2.71147 on 1 procs for 41 steps with 400 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 = 
      -1306.1877304982  -1339.50110013757  -1339.50193594357
  Force two-norm initial, final = 66.860309 0.064305496
  Force max component initial, final = 22.600735 0.013733931
  Final line search alpha, max atom move = 1 0.013733931
  Iterations, force evaluations = 41 76

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.7002     | 2.7002     | 2.7002     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0057771  | 0.0057771  | 0.0057771  |   0.0 |  0.21
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.005456   |            |       |  0.20

Nlocal:            400 ave         400 max         400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3122 ave        3122 max        3122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        31192 ave       31192 max       31192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 31192
Ave neighs/atom = 77.98
Neighbor list builds = 0
Dangerous builds = 0
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 6 24 2
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Setting up cg style minimization ...
  Unit style    : metal
  Current step  : 41
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
        41   0             -1339.5019      0             -1339.5019      3813.7913      6616.7251    
        49   0             -1339.6065      0             -1339.6065      35.87684       6647.9838    
Loop time of 0.357984 on 1 procs for 8 steps with 400 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 = 
     -1339.50193594357  -1339.60590152652  -1339.60652073525
  Force two-norm initial, final = 32.935889 0.32503689
  Force max component initial, final = 30.703683 0.25597631
  Final line search alpha, max atom move = 0.0008154485 0.0002087355
  Iterations, force evaluations = 8 9

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.35467    | 0.35467    | 0.35467    |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00068559 | 0.00068559 | 0.00068559 |   0.0 |  0.19
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.002627   |            |       |  0.73

Nlocal:            400 ave         400 max         400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3081 ave        3081 max        3081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        31072 ave       31072 max       31072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 31072
Ave neighs/atom = 77.68
Neighbor list builds = 0
Dangerous builds = 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 6 24 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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) = 4.617 | 4.617 | 4.617 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -1339.6065      0             -1339.6065      35.87684     
Loop time of 6.334e-06 on 1 procs for 0 steps with 400 atoms

205.2% 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   |            | 6.334e-06  |            |       |100.00

Nlocal:            400 ave         400 max         400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3081 ave        3081 max        3081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        30992 ave       30992 max       30992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 30992
Ave neighs/atom = 77.48
Neighbor list builds = 0
Dangerous builds = 0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 6 24 2
  3 neighbor lists, perpetual/occasional/extra = 1 2 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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) = 4.617 | 4.617 | 4.617 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  -1339.6065     -1339.6065      20.216409      81.50224       4.0347478      35.87684       35.87684       61.669887      25.165568      20.795064      2.5537549      189.77569    
Loop time of 6.786e-06 on 1 procs for 0 steps with 400 atoms

265.3% 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   |            | 6.786e-06  |            |       |100.00

Nlocal:            400 ave         400 max         400 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3081 ave        3081 max        3081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          15496 ave       15496 max       15496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        30992 ave       30992 max       30992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 30992
Ave neighs/atom = 77.48
Neighbor list builds = 0
Dangerous builds = 0
400
-1339.60652073525 eV
2.55375489134499 Angstroms
This indicates that LAMMPS ran successfully
Total wall time: 0:00:03