LAMMPS (30 Jul 2021) 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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -63.360000 0.0000000) to (44.802286 63.360000 4.9780318) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0842611 5.8666667 4.9780318 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -63.360000 0.0000000) to (44.802286 63.360000 4.9780318) create_atoms CPU = 0.015 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0842611 5.8666667 4.9780318 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.360000 0.0000000) to (44.802286 63.360000 4.9780318) create_atoms CPU = 0.015 seconds 1298 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 30 2 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 2586 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_103383163946_000#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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 10.84 | 10.84 | 10.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9838.5648 0 -9838.5648 180779.02 134 0 -11476.952 0 -11476.952 1628.5524 Loop time of 16.4747 on 1 procs for 134 steps with 2586 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 = -9838.56483029308 -11476.9412030484 -11476.952417374 Force two-norm initial, final = 4230.1295 0.36358825 Force max component initial, final = 688.55784 0.084935334 Final line search alpha, max atom move = 1.0000000 0.084935334 Iterations, force evaluations = 134 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.062 | 16.062 | 16.062 | 0.0 | 97.50 Neigh | 0.23957 | 0.23957 | 0.23957 | 0.0 | 1.45 Comm | 0.094228 | 0.094228 | 0.094228 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07882 | | | 0.48 Nlocal: 2586.00 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15545.0 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581560.0 ave 581560 max 581560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581560 Ave neighs/atom = 224.88786 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 134 0 -11476.952 0 -11476.952 1628.5524 28262.007 136 0 -11476.969 0 -11476.969 -2.9949475 28287.825 Loop time of 0.31358 on 1 procs for 2 steps with 2586 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 = -11476.9524173739 -11476.9682545244 -11476.9694270793 Force two-norm initial, final = 52.912516 0.99822655 Force max component initial, final = 41.241690 0.80756966 Final line search alpha, max atom move = 0.00012424044 0.00010033281 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3073 | 0.3073 | 0.3073 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004628 | | | 1.48 Nlocal: 2586.00 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14605.0 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580716.0 ave 580716 max 580716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580716 Ave neighs/atom = 224.56148 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 10.35 | 10.35 | 10.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11476.969 0 -11476.969 -2.9949475 Loop time of 6.435e-06 on 1 procs for 0 steps with 2586 atoms 217.6% 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 | | 6.435e-06 | | |100.00 Nlocal: 2586.00 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14605.0 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580636.0 ave 580636 max 580636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580636 Ave neighs/atom = 224.53055 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 10.35 | 10.35 | 10.35 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 -11476.969 -11476.969 44.802044 126.75875 4.981083 -2.9949475 -2.9949475 19.872066 -45.753421 16.896513 2.2675261 1151.0559 Loop time of 6.385e-06 on 1 procs for 0 steps with 2586 atoms 297.6% 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 | | 6.385e-06 | | |100.00 Nlocal: 2586.00 ave 2586 max 2586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14605.0 ave 14605 max 14605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290318.0 ave 290318 max 290318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580636.0 ave 580636 max 580636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580636 Ave neighs/atom = 224.53055 Neighbor list builds = 0 Dangerous builds = 0 2586 -11406.5492428689 eV 2.26752613159871 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18