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 = 4.98917 4.98917 4.98917 Created orthogonal box = (0 -52.326857 0) to (64.087049 52.326857 12.220921) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.1565336 7.6111792 8.1472806 Created 1317 atoms using lattice units in orthogonal box = (0 -52.326857 0) to (64.087049 52.326857 12.220921) create_atoms CPU = 0.001 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.1565336 7.6111792 8.1472806 Created 1323 atoms using lattice units in orthogonal box = (0 -52.326857 0) to (64.087049 52.326857 12.220921) create_atoms CPU = 0.001 seconds 1323 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 11 18 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 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2640 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_961101070310_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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.342 | 7.342 | 7.342 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5145.9654 0 -5145.9654 6278.9138 63 0 -5364.9605 0 -5364.9605 -123.27861 Loop time of 1.81071 on 1 procs for 63 steps with 2640 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5145.96540156348 -5364.95605930132 -5364.96052533226 Force two-norm initial, final = 73.338293 0.11828977 Force max component initial, final = 9.3406109 0.018918185 Final line search alpha, max atom move = 1 0.018918185 Iterations, force evaluations = 63 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.784 | 1.784 | 1.784 | 0.0 | 98.52 Neigh | 0.017393 | 0.017393 | 0.017393 | 0.0 | 0.96 Comm | 0.0046631 | 0.0046631 | 0.0046631 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004691 | | | 0.26 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824 ave 10824 max 10824 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: 609642 ave 609642 max 609642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609642 Ave neighs/atom = 230.925 Neighbor list builds = 1 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 11 18 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -5364.9605 0 -5364.9605 -123.27861 81965.077 65 0 -5364.9756 0 -5364.9756 43.19846 81956.85 Loop time of 0.0786074 on 1 procs for 2 steps with 2640 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 = -5364.9605253322 -5364.9732393291 -5364.9755677295 Force two-norm initial, final = 38.353671 4.3236405 Force max component initial, final = 25.826486 3.7654748 Final line search alpha, max atom move = 3.4392325e-05 0.00012950343 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077678 | 0.077678 | 0.077678 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001823 | 0.0001823 | 0.0001823 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007474 | | | 0.95 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10854 ave 10854 max 10854 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: 605808 ave 605808 max 605808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605808 Ave neighs/atom = 229.47273 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.597 | 7.597 | 7.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5364.9756 0 -5364.9756 43.19846 Loop time of 6.81e-07 on 1 procs for 0 steps with 2640 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10854 ave 10854 max 10854 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: 605918 ave 605918 max 605918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605918 Ave neighs/atom = 229.51439 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 = 12.200268 ghost atom cutoff = 12.200268 binsize = 6.1001339, bins = 11 18 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.20026785 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) = 7.597 | 7.597 | 7.597 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 -5364.9756 -5364.9756 64.069781 104.72148 12.215078 43.19846 43.19846 36.642876 19.376336 73.576169 3.191674 3336.3406 Loop time of 6.41e-07 on 1 procs for 0 steps with 2640 atoms 312.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10854 ave 10854 max 10854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 302959 ave 302959 max 302959 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605918 ave 605918 max 605918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605918 Ave neighs/atom = 229.51439 Neighbor list builds = 0 Dangerous builds = 0 2640 -5364.9755677295 eV 3.19167396450441 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02