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 = 3.6375068 3.6375068 3.6375068 Created orthogonal box = (0 -38.150493 0) to (46.724621 38.150493 8.9100356) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.94677 5.5491627 5.9400238 Created 1316 atoms using lattice units in orthogonal box = (0 -38.150493 0) to (46.724621 38.150493 8.9100356) create_atoms CPU = 0.001 seconds 1316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.94677 5.5491627 5.9400238 Created 1322 atoms using lattice units in orthogonal box = (0 -38.150493 0) to (46.724621 38.150493 8.9100356) create_atoms CPU = 0.001 seconds 1322 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 17 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2630 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_865505436319_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.353 | 7.353 | 7.353 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 22910.717 0 22910.717 2632.5563 60 0 22796.591 0 22796.591 5515.1675 Loop time of 1.57082 on 1 procs for 60 steps with 2630 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 = 22910.7172239064 22796.6103637022 22796.5913575926 Force two-norm initial, final = 37.760861 0.47269661 Force max component initial, final = 4.1445141 0.04746662 Final line search alpha, max atom move = 1 0.04746662 Iterations, force evaluations = 60 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 96.83 Neigh | 0.040926 | 0.040926 | 0.040926 | 0.0 | 2.61 Comm | 0.0045409 | 0.0045409 | 0.0045409 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004365 | | | 0.28 Nlocal: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10840 ave 10840 max 10840 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: 647758 ave 647758 max 647758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647758 Ave neighs/atom = 246.29582 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 17 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.35 | 7.35 | 7.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 22796.591 0 22796.591 5515.1675 31765.477 64 0 22796.22 0 22796.22 234.68362 31885.004 Loop time of 0.0914461 on 1 procs for 4 steps with 2630 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 22796.5913575926 22796.2376805285 22796.2195717886 Force two-norm initial, final = 215.91834 8.1674953 Force max component initial, final = 192.57546 5.5365693 Final line search alpha, max atom move = 3.9380171e-05 0.00021803105 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090232 | 0.090232 | 0.090232 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022013 | 0.00022013 | 0.00022013 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009937 | | | 1.09 Nlocal: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10840 ave 10840 max 10840 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: 647950 ave 647950 max 647950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 647950 Ave neighs/atom = 246.36882 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.604 | 7.604 | 7.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 22796.22 0 22796.22 234.68362 Loop time of 6.01e-07 on 1 procs for 0 steps with 2630 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10840 ave 10840 max 10840 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: 646974 ave 646974 max 646974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646974 Ave neighs/atom = 245.99772 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 7.604 | 7.604 | 7.604 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 22796.22 22796.22 46.742822 76.586672 8.9067313 234.68362 234.68362 213.56737 279.24645 211.23703 2.2963533 1500.653 Loop time of 1.052e-06 on 1 procs for 0 steps with 2630 atoms 285.2% 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: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10840 ave 10840 max 10840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 323487 ave 323487 max 323487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 646974 ave 646974 max 646974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646974 Ave neighs/atom = 245.99772 Neighbor list builds = 0 Dangerous builds = 0 2630 -5883.4925332115 eV 2.2963532563888 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01