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 = 4.0732911 4.0732911 4.0732911 Created orthogonal box = (0 -53.420712 0) to (37.774148 53.420712 5.7605036) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0277485 6.8328818 5.7605036 Created 687 atoms using lattice units in orthogonal box = (0 -53.420712 0) to (37.774148 53.420712 5.7605036) create_atoms CPU = 0.001 seconds 687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0277485 6.8328818 5.7605036 Created 695 atoms using lattice units in orthogonal box = (0 -53.420712 0) to (37.774148 53.420712 5.7605036) create_atoms CPU = 0.001 seconds 695 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 18 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 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1382 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_111986436268_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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 7.14 | 7.14 | 7.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3854.0611 0 -3854.0611 37920.165 168 0 -4130.4165 0 -4130.4165 7744.9826 Loop time of 4.18839 on 1 procs for 168 steps with 1382 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3854.06106388316 -4130.41242388184 -4130.41649461533 Force two-norm initial, final = 288.62511 0.2272552 Force max component initial, final = 55.22933 0.045870718 Final line search alpha, max atom move = 1 0.045870718 Iterations, force evaluations = 168 309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0894 | 4.0894 | 4.0894 | 0.0 | 97.64 Neigh | 0.076187 | 0.076187 | 0.076187 | 0.0 | 1.82 Comm | 0.015537 | 0.015537 | 0.015537 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007311 | | | 0.17 Nlocal: 1382 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13450 ave 13450 max 13450 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: 638502 ave 638502 max 638502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638502 Ave neighs/atom = 462.01302 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.141 | 7.141 | 7.141 Mbytes Step Temp E_pair E_mol TotEng Press Volume 168 0 -4130.4165 0 -4130.4165 7744.9826 23248.493 174 0 -4130.9269 0 -4130.9269 14.368484 23419.942 Loop time of 0.117597 on 1 procs for 6 steps with 1382 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 = -4130.41649461533 -4130.92653362533 -4130.92687818724 Force two-norm initial, final = 207.02789 1.0751083 Force max component initial, final = 168.49502 1.0092544 Final line search alpha, max atom move = 0.00019667528 0.00019849538 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11583 | 0.11583 | 0.11583 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040739 | 0.00040739 | 0.00040739 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001361 | | | 1.16 Nlocal: 1382 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13390 ave 13390 max 13390 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: 638568 ave 638568 max 638568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 638568 Ave neighs/atom = 462.06078 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 7.404 | 7.404 | 7.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4130.9269 0 -4130.9269 14.368484 Loop time of 7.21e-07 on 1 procs for 0 steps with 1382 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 1382 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13357 ave 13357 max 13357 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: 636894 ave 636894 max 636894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636894 Ave neighs/atom = 460.84949 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.3491 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) = 7.404 | 7.404 | 7.404 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 -4130.9269 -4130.9269 37.949357 107.05494 5.7646733 14.368484 14.368484 -14.387704 69.181856 -11.688701 2.7125732 1647.2335 Loop time of 8.01e-07 on 1 procs for 0 steps with 1382 atoms 374.5% 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 | | 8.01e-07 | | |100.00 Nlocal: 1382 ave 1382 max 1382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13357 ave 13357 max 13357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 318447 ave 318447 max 318447 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 636894 ave 636894 max 636894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 636894 Ave neighs/atom = 460.84949 Neighbor list builds = 0 Dangerous builds = 0 1382 -4130.92687818724 eV 2.71257315690393 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04