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 = 4.0896426 4.0896426 4.0896426 Created orthogonal box = (0 -52.37298 0) to (26.18649 52.37298 4.0896426) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7482539 5.7482539 4.0896426 Created 328 atoms using lattice units in orthogonal box = (0 -52.37298 0) to (26.18649 52.37298 4.0896426) create_atoms CPU = 0.000 seconds 328 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7482539 5.7482539 4.0896426 Created 330 atoms using lattice units in orthogonal box = (0 -52.37298 0) to (26.18649 52.37298 4.0896426) create_atoms CPU = 0.000 seconds 330 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 7 25 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 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 658 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_947112899505_005#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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1723.5462 0 -1723.5462 46080.312 71 0 -1869.5092 0 -1869.5092 7983.8571 Loop time of 0.333977 on 1 procs for 71 steps with 658 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1723.54624788699 -1869.50755623556 -1869.50918346276 Force two-norm initial, final = 224.83166 0.11056401 Force max component initial, final = 60.332254 0.025456666 Final line search alpha, max atom move = 1 0.025456666 Iterations, force evaluations = 71 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32438 | 0.32438 | 0.32438 | 0.0 | 97.13 Neigh | 0.0053804 | 0.0053804 | 0.0053804 | 0.0 | 1.61 Comm | 0.0027542 | 0.0027542 | 0.0027542 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001465 | | | 0.44 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 92848 ave 92848 max 92848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92848 Ave neighs/atom = 141.10638 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -1869.5092 0 -1869.5092 7983.8571 11217.599 80 0 -1869.8516 0 -1869.8516 101.61614 11301.249 Loop time of 0.0280624 on 1 procs for 9 steps with 658 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 = -1869.50918346276 -1869.85097048994 -1869.85163397928 Force two-norm initial, final = 105.42162 2.4124652 Force max component initial, final = 88.090015 2.3501802 Final line search alpha, max atom move = 0.00021405723 0.00050307307 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026906 | 0.026906 | 0.026906 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022601 | 0.00022601 | 0.00022601 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009304 | | | 3.32 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5627 ave 5627 max 5627 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: 92704 ave 92704 max 92704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92704 Ave neighs/atom = 140.88754 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 4.75 | 4.75 | 4.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1869.8516 0 -1869.8516 101.61614 Loop time of 6.62e-07 on 1 procs for 0 steps with 658 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 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: 92508 ave 92508 max 92508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92508 Ave neighs/atom = 140.58967 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629285812378 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) = 4.75 | 4.75 | 4.75 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 -1869.8516 -1869.8516 26.158206 105.58773 4.0917118 101.61614 101.61614 332.82485 36.693883 -64.670318 2.6195587 202.99823 Loop time of 4.31e-07 on 1 procs for 0 steps with 658 atoms 232.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5632 ave 5632 max 5632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46254 ave 46254 max 46254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92508 ave 92508 max 92508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92508 Ave neighs/atom = 140.58967 Neighbor list builds = 0 Dangerous builds = 0 658 -1869.85163397928 eV 2.61955869752068 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00