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 -42.144216 0) to (51.615912 42.144216 8.7246816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8989614 5.4185421 5.8164544 Created 1664 atoms using lattice units in orthogonal box = (0 -42.144216 0) to (51.615912 42.144216 8.7246816) create_atoms CPU = 0.007 seconds 1664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8989614 5.4185421 5.8164544 Created 1688 atoms using lattice units in orthogonal box = (0 -42.144216 0) to (51.615912 42.144216 8.7246816) create_atoms CPU = 0.007 seconds 1688 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 = 13 20 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 32 atoms, new total = 3320 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 = 13 20 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) = 7.887 | 7.887 | 7.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12789.24 0 -12789.24 7235.203 119 0 -12998.264 0 -12998.264 -16395.681 Loop time of 13.6855 on 1 procs for 119 steps with 3320 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 = -12789.2399725576 -12998.2516685148 -12998.2643585533 Force two-norm initial, final = 106.07836 0.49037093 Force max component initial, final = 11.779383 0.086754772 Final line search alpha, max atom move = 1 0.086754772 Iterations, force evaluations = 119 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.045 | 13.045 | 13.045 | 0.0 | 95.32 Neigh | 0.49915 | 0.49915 | 0.49915 | 0.0 | 3.65 Comm | 0.06405 | 0.06405 | 0.06405 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07752 | | | 0.57 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12271 ave 12271 max 12271 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: 738126 ave 738126 max 738126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738126 Ave neighs/atom = 222.32711 Neighbor list builds = 5 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 = 13 20 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 : 119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.884 | 7.884 | 7.884 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119 0 -12998.264 0 -12998.264 -16395.681 37957.812 125 0 -13000.542 0 -13000.542 -31.350877 37599.188 Loop time of 0.554637 on 1 procs for 6 steps with 3320 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 = -12998.2643585532 -13000.5343628343 -13000.542043158 Force two-norm initial, final = 707.51407 5.7195479 Force max component initial, final = 480.6177 3.8503474 Final line search alpha, max atom move = 2.6031552e-05 0.00010023052 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54236 | 0.54236 | 0.54236 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023073 | 0.0023073 | 0.0023073 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009966 | | | 1.80 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12229 ave 12229 max 12229 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: 738464 ave 738464 max 738464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738464 Ave neighs/atom = 222.42892 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 = 13 20 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) = 8.158 | 8.158 | 8.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13000.542 0 -13000.542 -31.350877 Loop time of 6.325e-06 on 1 procs for 0 steps with 3320 atoms 189.7% 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 | | 6.325e-06 | | |100.00 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12236 ave 12236 max 12236 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: 740644 ave 740644 max 740644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740644 Ave neighs/atom = 223.08554 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 = 13 20 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) = 8.158 | 8.158 | 8.158 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 -13000.542 -13000.542 51.384162 83.864501 8.7251122 -31.350877 -31.350877 155.08888 -163.24579 -85.895715 2.3108408 2306.6148 Loop time of 7.397e-06 on 1 procs for 0 steps with 3320 atoms 310.9% 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 | | 7.397e-06 | | |100.00 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12236 ave 12236 max 12236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 370322 ave 370322 max 370322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 740644 ave 740644 max 740644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 740644 Ave neighs/atom = 223.08554 Neighbor list builds = 0 Dangerous builds = 0 3320 -13000.542043158 eV 2.31084082473718 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15