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 = 4.065 4.065 4.065 Created orthogonal box = (0 -48.097729 0) to (58.907447 48.097729 9.9571759) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7322796 6.1839937 6.6381172 Created 1664 atoms using lattice units in orthogonal box = (0 -48.097729 0) to (58.907447 48.097729 9.9571759) create_atoms CPU = 0.001 seconds 1664 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7322796 6.1839937 6.6381172 Created 1688 atoms using lattice units in orthogonal box = (0 -48.097729 0) to (58.907447 48.097729 9.9571759) create_atoms CPU = 0.001 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 14 22 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 8.875 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_173248269481_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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 7.003 | 7.003 | 7.003 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12438.187 0 -12438.187 11963.327 96 0 -12599.084 0 -12599.084 -9848.1307 Loop time of 2.35415 on 1 procs for 96 steps with 3320 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 = -12438.1874048597 -12599.0724061744 -12599.0840266357 Force two-norm initial, final = 147.40512 0.35933574 Force max component initial, final = 20.20393 0.078655868 Final line search alpha, max atom move = 0.82890011 0.065197858 Iterations, force evaluations = 96 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3024 | 2.3024 | 2.3024 | 0.0 | 97.80 Neigh | 0.034748 | 0.034748 | 0.034748 | 0.0 | 1.48 Comm | 0.0082292 | 0.0082292 | 0.0082292 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008767 | | | 0.37 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10954 ave 10954 max 10954 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: 578266 ave 578266 max 578266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578266 Ave neighs/atom = 174.17651 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 14 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -12599.084 0 -12599.084 -9848.1307 56423.62 99 0 -12600.071 0 -12600.071 290.57577 56097.717 Loop time of 0.0610368 on 1 procs for 3 steps with 3320 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 = -12599.0840266357 -12600.0670148638 -12600.0711466066 Force two-norm initial, final = 601.17377 18.725233 Force max component initial, final = 365.75841 13.639805 Final line search alpha, max atom move = 5.1316383e-05 0.00069994547 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059884 | 0.059884 | 0.059884 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019289 | 0.00019289 | 0.00019289 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009594 | | | 1.57 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11223 ave 11223 max 11223 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: 578114 ave 578114 max 578114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578114 Ave neighs/atom = 174.13072 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 7.272 | 7.272 | 7.272 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12600.071 0 -12600.071 290.57577 Loop time of 6.21e-07 on 1 procs for 0 steps with 3320 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11238 ave 11238 max 11238 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: 578540 ave 578540 max 578540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578540 Ave neighs/atom = 174.25904 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 7.272 | 7.272 | 7.272 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 -12600.071 -12600.071 58.802909 95.966593 9.9409136 290.57577 290.57577 333.69399 149.11047 388.92286 2.6273259 2299.1735 Loop time of 1.052e-06 on 1 procs for 0 steps with 3320 atoms 475.3% 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 | | 1.052e-06 | | |100.00 Nlocal: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11238 ave 11238 max 11238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 289270 ave 289270 max 289270 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 578540 ave 578540 max 578540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 578540 Ave neighs/atom = 174.25904 Neighbor list builds = 0 Dangerous builds = 0 3320 -12600.0711466066 eV 2.62732587332067 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02