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 = 3.3116877 3.3116877 3.3116877 Created orthogonal box = (0.0000000 -42.150902 0.0000000) to (29.805189 42.150902 4.6834336) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5194794 5.7241966 4.6834336 Created 648 atoms using lattice units in orthogonal box = (0.0000000 -42.150902 0.0000000) to (29.805189 42.150902 4.6834336) create_atoms CPU = 0.002 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5194794 5.7241966 4.6834336 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -42.150902 0.0000000) to (29.805189 42.150902 4.6834336) create_atoms CPU = 0.002 seconds 650 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 23 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1286 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.478 | 5.478 | 5.478 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4366.6078 0 -4366.6078 137101.6 337 0 -5032.4162 0 -5032.4162 237304.8 Loop time of 8.81705 on 1 procs for 337 steps with 1286 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4366.60775634123 -5032.41139129625 -5032.41624008141 Force two-norm initial, final = 1187.6315 0.49320629 Force max component initial, final = 389.64304 0.069003071 Final line search alpha, max atom move = 0.55068442 0.037998916 Iterations, force evaluations = 337 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6607 | 8.6607 | 8.6607 | 0.0 | 98.23 Neigh | 0.046905 | 0.046905 | 0.046905 | 0.0 | 0.53 Comm | 0.062915 | 0.062915 | 0.062915 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04651 | | | 0.53 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467.00 ave 8467 max 8467 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: 248276.0 ave 248276 max 248276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248276 Ave neighs/atom = 193.06065 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -5032.4162 0 -5032.4162 237304.8 11767.742 417 0 -5091.1931 0 -5091.1931 -444.3636 12687.54 Loop time of 1.35256 on 1 procs for 80 steps with 1286 atoms 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5032.41624008142 -5091.19051464742 -5091.19310589877 Force two-norm initial, final = 3109.3747 8.7124368 Force max component initial, final = 2137.4680 5.4861685 Final line search alpha, max atom move = 0.00014801305 0.00081202452 Iterations, force evaluations = 80 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 94.54 Neigh | 0.027531 | 0.027531 | 0.027531 | 0.0 | 2.04 Comm | 0.0075875 | 0.0075875 | 0.0075875 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03871 | | | 2.86 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8261.00 ave 8261 max 8261 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: 235244.0 ave 235244 max 235244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235244 Ave neighs/atom = 182.92691 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.624 | 5.624 | 5.624 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5091.1931 0 -5091.1931 -444.3636 Loop time of 2.048e-06 on 1 procs for 0 steps with 1286 atoms 146.5% 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 | | 2.048e-06 | | |100.00 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8115.00 ave 8115 max 8115 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: 228056.0 ave 228056 max 228056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228056 Ave neighs/atom = 177.33748 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.624 | 5.624 | 5.624 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 -5091.1931 -5091.1931 31.086797 86.948518 4.6939587 -444.3636 -444.3636 -314.12858 -714.54139 -304.42084 2.2949845 2032.0462 Loop time of 2.372e-06 on 1 procs for 0 steps with 1286 atoms 253.0% 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 | | 2.372e-06 | | |100.00 Nlocal: 1286.00 ave 1286 max 1286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8115.00 ave 8115 max 8115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114028.0 ave 114028 max 114028 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228056.0 ave 228056 max 228056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228056 Ave neighs/atom = 177.33748 Neighbor list builds = 0 Dangerous builds = 0 1286 -5091.19310589877 eV 2.29498453842197 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11