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 = 4.072935 4.072935 4.072935 Created orthogonal box = (0 -81.662093 0) to (47.147631 81.662093 7.0545304) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3332639 6.5004651 7.0545304 Created 1608 atoms using lattice units in orthogonal box = (0 -81.662093 0) to (47.147631 81.662093 7.0545304) create_atoms CPU = 0.002 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3332639 6.5004651 7.0545304 Created 1610 atoms using lattice units in orthogonal box = (0 -81.662093 0) to (47.147631 81.662093 7.0545304) create_atoms CPU = 0.001 seconds 1610 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 51 3 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 3212 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_969318541747_001#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 51 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.775 | 5.775 | 5.775 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8623.5542 0 -8623.5542 30242.294 40 0 -9123.1588 0 -9123.1588 3315.9168 Loop time of 1.57274 on 1 procs for 40 steps with 3212 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8623.55415937255 -9123.15199688982 -9123.15882094833 Force two-norm initial, final = 612.87098 0.25339698 Force max component initial, final = 144.23182 0.064310272 Final line search alpha, max atom move = 1 0.064310272 Iterations, force evaluations = 40 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5585 | 1.5585 | 1.5585 | 0.0 | 99.10 Neigh | 0.0084285 | 0.0084285 | 0.0084285 | 0.0 | 0.54 Comm | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003375 | | | 0.21 Nlocal: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8557 ave 8557 max 8557 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: 246472 ave 246472 max 246472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246472 Ave neighs/atom = 76.734745 Neighbor list builds = 1 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 51 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -9123.1588 0 -9123.1588 3315.9168 54322.343 44 0 -9123.4801 0 -9123.4801 -144.60782 54495.404 Loop time of 0.132482 on 1 procs for 4 steps with 3212 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9123.15882094843 -9123.47711295857 -9123.48010819076 Force two-norm initial, final = 218.79551 8.9601607 Force max component initial, final = 186.7479 6.8568729 Final line search alpha, max atom move = 7.2473226e-05 0.0004969397 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13135 | 0.13135 | 0.13135 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017703 | 0.00017703 | 0.00017703 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009526 | | | 0.72 Nlocal: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8566 ave 8566 max 8566 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: 245708 ave 245708 max 245708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245708 Ave neighs/atom = 76.496887 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 51 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.047 | 6.047 | 6.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9123.4801 0 -9123.4801 -144.60782 Loop time of 7.11e-07 on 1 procs for 0 steps with 3212 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8560 ave 8560 max 8560 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: 245436 ave 245436 max 245436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245436 Ave neighs/atom = 76.412204 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 51 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.047 | 6.047 | 6.047 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 -9123.4801 -9123.4801 47.175093 163.87792 7.0489864 -144.60782 -144.60782 -201.71094 -86.428388 -145.68414 2.5642555 1500.634 Loop time of 1.062e-06 on 1 procs for 0 steps with 3212 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8560 ave 8560 max 8560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122718 ave 122718 max 122718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245436 ave 245436 max 245436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245436 Ave neighs/atom = 76.412204 Neighbor list builds = 0 Dangerous builds = 0 3212 -9123.48010819076 eV 2.56425549730304 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01