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 = 4.0800534 4.0800534 4.0800534 Created orthogonal box = (0 -49.299473 0) to (60.379276 49.299473 9.994049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7897936 6.0780172 6.6626993 Created 1750 atoms using lattice units in orthogonal box = (0 -49.299473 0) to (60.379276 49.299473 9.994049) create_atoms CPU = 0.001 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7897936 6.0780172 6.6626993 Created 1756 atoms using lattice units in orthogonal box = (0 -49.299473 0) to (60.379276 49.299473 9.994049) create_atoms CPU = 0.001 seconds 1756 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 15 24 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 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3480 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_684444719999_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: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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.573 | 6.573 | 6.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12733.129 0 -12733.129 40784.53 70 0 -13644.66 0 -13644.66 -5121.8003 Loop time of 1.28746 on 1 procs for 70 steps with 3480 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 = -12733.1292560124 -13644.6495454701 -13644.659730717 Force two-norm initial, final = 927.71728 0.24092177 Force max component initial, final = 145.40222 0.015479407 Final line search alpha, max atom move = 1 0.015479407 Iterations, force evaluations = 70 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2439 | 1.2439 | 1.2439 | 0.0 | 96.62 Neigh | 0.031921 | 0.031921 | 0.031921 | 0.0 | 2.48 Comm | 0.0048788 | 0.0048788 | 0.0048788 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006751 | | | 0.52 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10434 ave 10434 max 10434 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: 490062 ave 490062 max 490062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490062 Ave neighs/atom = 140.82241 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.574 | 6.574 | 6.574 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -13644.66 0 -13644.66 -5121.8003 59497.901 72 0 -13644.969 0 -13644.969 273.85272 59302.75 Loop time of 0.0425243 on 1 procs for 2 steps with 3480 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13644.659730717 -13644.9572559586 -13644.9691790237 Force two-norm initial, final = 331.1987 31.425586 Force max component initial, final = 212.59074 29.107653 Final line search alpha, max atom move = 2.0999494e-05 0.00061124599 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0417 | 0.0417 | 0.0417 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014828 | 0.00014828 | 0.00014828 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000676 | | | 1.59 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10475 ave 10475 max 10475 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: 488840 ave 488840 max 488840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488840 Ave neighs/atom = 140.47126 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.839 | 6.839 | 6.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13644.969 0 -13644.969 273.85272 Loop time of 1.021e-06 on 1 procs for 0 steps with 3480 atoms 293.8% 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 | | 1.021e-06 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10486 ave 10486 max 10486 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: 489088 ave 489088 max 489088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489088 Ave neighs/atom = 140.54253 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 = 8.4511321 ghost atom cutoff = 8.4511321 binsize = 4.2255661, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113214139813 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) = 6.839 | 6.839 | 6.839 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 -13644.969 -13644.969 60.311306 98.465047 9.9860563 273.85272 273.85272 243.14592 -207.3574 785.76964 2.6916521 1900.0418 Loop time of 7.51e-07 on 1 procs for 0 steps with 3480 atoms 532.6% 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 | | 7.51e-07 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10486 ave 10486 max 10486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244544 ave 244544 max 244544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489088 ave 489088 max 489088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489088 Ave neighs/atom = 140.54253 Neighbor list builds = 0 Dangerous builds = 0 3480 -13644.9691790237 eV 2.69165211521088 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01