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 = 3.5618363 3.5618363 3.5618363 Created orthogonal box = (0 -57.872991 0) to (11.813275 57.872991 8.7246816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3696703 5.261181 5.8164544 Created 527 atoms using lattice units in orthogonal box = (0 -57.872991 0) to (11.813275 57.872991 8.7246816) create_atoms CPU = 0.004 seconds 527 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3696703 5.261181 5.8164544 Created 529 atoms using lattice units in orthogonal box = (0 -57.872991 0) to (11.813275 57.872991 8.7246816) create_atoms CPU = 0.003 seconds 529 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 3 28 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 8.509699999999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1055 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_322509103239_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: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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 3 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3772.317 0 -3772.317 55818.226 85 0 -4134.3789 0 -4134.3789 3579.2309 Loop time of 3.76182 on 1 procs for 85 steps with 1055 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 = -3772.31702837405 -4134.37514667507 -4134.37890861286 Force two-norm initial, final = 548.24215 0.27193505 Force max component initial, final = 155.51255 0.068836766 Final line search alpha, max atom move = 1 0.068836766 Iterations, force evaluations = 85 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6386 | 3.6386 | 3.6386 | 0.0 | 96.72 Neigh | 0.071175 | 0.071175 | 0.071175 | 0.0 | 1.89 Comm | 0.028576 | 0.028576 | 0.028576 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02351 | | | 0.62 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7509 ave 7509 max 7509 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: 235468 ave 235468 max 235468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235468 Ave neighs/atom = 223.19242 Neighbor list builds = 2 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 3 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -4134.3789 0 -4134.3789 3579.2309 11929.598 89 0 -4134.4759 0 -4134.4759 -46.917692 11953.842 Loop time of 0.148236 on 1 procs for 4 steps with 1055 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 = -4134.37890861287 -4134.47543190212 -4134.47586519757 Force two-norm initial, final = 66.870026 0.94173265 Force max component initial, final = 65.415068 0.68319443 Final line search alpha, max atom move = 0.00038558043 0.0002634264 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14351 | 0.14351 | 0.14351 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001017 | 0.001017 | 0.001017 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003713 | | | 2.50 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 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: 235566 ave 235566 max 235566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235566 Ave neighs/atom = 223.28531 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 3 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 5.762 | 5.762 | 5.762 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4134.4759 0 -4134.4759 -46.917692 Loop time of 8.761e-06 on 1 procs for 0 steps with 1055 atoms 148.4% 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 | | 8.761e-06 | | |100.00 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 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: 235446 ave 235446 max 235446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235446 Ave neighs/atom = 223.17156 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 3 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.509699999999999 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) = 5.762 | 5.762 | 5.762 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 -4134.4759 -4134.4759 11.807754 116.1 8.7198295 -46.917692 -46.917692 -70.543153 21.307876 -91.517798 2.2185215 413.4459 Loop time of 8.82e-06 on 1 procs for 0 steps with 1055 atoms 226.8% 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 | | 8.82e-06 | | |100.00 Nlocal: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117723 ave 117723 max 117723 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235446 ave 235446 max 235446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235446 Ave neighs/atom = 223.17156 Neighbor list builds = 0 Dangerous builds = 0 1055 -4134.47586519757 eV 2.21852147279745 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04