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 = 3.6784521 3.6784521 3.6784521 Created orthogonal box = (0.0000000 -38.227596 0.0000000) to (27.030992 38.227596 5.2021169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0068872 4.9554291 5.2021169 Created 432 atoms using lattice units in orthogonal box = (0.0000000 -38.227596 0.0000000) to (27.030992 38.227596 5.2021169) create_atoms CPU = 0.003 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0068872 4.9554291 5.2021169 Created 440 atoms using lattice units in orthogonal box = (0.0000000 -38.227596 0.0000000) to (27.030992 38.227596 5.2021169) create_atoms CPU = 0.002 seconds 440 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 25 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 872 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3430.5573 0 -3430.5573 58176.651 75 0 -3668.862 0 -3668.862 11511.784 Loop time of 0.88004 on 1 procs for 75 steps with 872 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 = -3430.55733088886 -3668.85870154102 -3668.86195805261 Force two-norm initial, final = 156.52253 0.18377067 Force max component initial, final = 33.255293 0.020277749 Final line search alpha, max atom move = 1.0000000 0.020277749 Iterations, force evaluations = 75 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83625 | 0.83625 | 0.83625 | 0.0 | 95.02 Neigh | 0.011851 | 0.011851 | 0.011851 | 0.0 | 1.35 Comm | 0.015533 | 0.015533 | 0.015533 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01641 | | | 1.86 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4241.00 ave 4241 max 4241 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: 68064.0 ave 68064 max 68064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68064 Ave neighs/atom = 78.055046 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -3668.862 0 -3668.862 11511.784 10751.005 88 0 -3669.5387 0 -3669.5387 0.33046895 10858.739 Loop time of 0.0998504 on 1 procs for 13 steps with 872 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3668.86195805261 -3669.53660002319 -3669.53872871158 Force two-norm initial, final = 140.50476 0.75129814 Force max component initial, final = 96.361987 0.10713333 Final line search alpha, max atom move = 0.00035996196 3.8563925e-05 Iterations, force evaluations = 13 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091666 | 0.091666 | 0.091666 | 0.0 | 91.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001497 | 0.001497 | 0.001497 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006687 | | | 6.70 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4266.00 ave 4266 max 4266 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: 68272.0 ave 68272 max 68272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68272 Ave neighs/atom = 78.293578 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3669.5387 0 -3669.5387 0.33046895 Loop time of 5.864e-06 on 1 procs for 0 steps with 872 atoms 204.6% 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 | | 5.864e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252.00 ave 4252 max 4252 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: 68192.0 ave 68192 max 68192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68192 Ave neighs/atom = 78.201835 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.692 | 4.692 | 4.692 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 -3669.5387 -3669.5387 27.255453 75.866031 5.2514428 0.33046895 0.33046895 -6.0422838 15.685413 -8.6517222 2.4092396 451.47618 Loop time of 7.027e-06 on 1 procs for 0 steps with 872 atoms 284.6% 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 | | 7.027e-06 | | |100.00 Nlocal: 872.000 ave 872 max 872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4252.00 ave 4252 max 4252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34096.0 ave 34096 max 34096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68192.0 ave 68192 max 68192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68192 Ave neighs/atom = 78.201835 Neighbor list builds = 0 Dangerous builds = 0 872 -3669.53864151158 eV 2.40923962012299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01