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 = 3.6063026 3.6063026 3.6063026 Created orthogonal box = (0.0000000 -53.368405 0.0000000) to (43.575120 53.368405 8.8336012) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3722751 5.1175183 5.8890675 Created 1752 atoms using lattice units in orthogonal box = (0.0000000 -53.368405 0.0000000) to (43.575120 53.368405 8.8336012) create_atoms CPU = 0.003 seconds 1752 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3722751 5.1175183 5.8890675 Created 1760 atoms using lattice units in orthogonal box = (0.0000000 -53.368405 0.0000000) to (43.575120 53.368405 8.8336012) create_atoms CPU = 0.002 seconds 1760 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 8 18 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 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 3488 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_147603128437_004#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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 17.75 | 17.75 | 17.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14141.402 0 -14141.402 22824.661 89 0 -14570.686 0 -14570.686 -258.59992 Loop time of 18.3836 on 1 procs for 89 steps with 3488 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14141.4015366631 -14570.6715416014 -14570.6857827028 Force two-norm initial, final = 401.83755 0.53961777 Force max component initial, final = 63.985245 0.049636003 Final line search alpha, max atom move = 1.0000000 0.049636003 Iterations, force evaluations = 89 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.942 | 17.942 | 17.942 | 0.0 | 97.60 Neigh | 0.33852 | 0.33852 | 0.33852 | 0.0 | 1.84 Comm | 0.059327 | 0.059327 | 0.059327 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04342 | | | 0.24 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21344.0 ave 21344 max 21344 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: 2.15330e+06 ave 2.1533e+06 max 2.1533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2153296 Ave neighs/atom = 617.34404 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.37 | 17.37 | 17.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -14570.686 0 -14570.686 -258.59992 41085.691 90 0 -14570.694 0 -14570.694 240.78249 41073.696 Loop time of 0.549622 on 1 procs for 1 steps with 3488 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14570.6857827032 -14570.6857827032 -14570.6937547496 Force two-norm initial, final = 32.937595 11.976199 Force max component initial, final = 27.845133 10.421383 Final line search alpha, max atom move = 3.5912918e-05 0.00037426227 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5439 | 0.5439 | 0.5439 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012086 | 0.0012086 | 0.0012086 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004517 | | | 0.82 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21364.0 ave 21364 max 21364 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: 2.16128e+06 ave 2.16128e+06 max 2.16128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2161280 Ave neighs/atom = 619.63303 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 16.88 | 16.88 | 16.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14570.694 0 -14570.694 240.78249 Loop time of 3.959e-06 on 1 procs for 0 steps with 3488 atoms 176.8% 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 | | 3.959e-06 | | |100.00 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21364.0 ave 21364 max 21364 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: 2.16160e+06 ave 2.1616e+06 max 2.1616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2161600 Ave neighs/atom = 619.72477 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 16.88 | 16.88 | 16.88 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 -14570.694 -14570.694 43.570129 106.76148 8.8299926 240.78249 240.78249 121.51999 406.60462 194.22287 2.2569692 1498.0212 Loop time of 4.453e-06 on 1 procs for 0 steps with 3488 atoms 269.5% 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 | | 4.453e-06 | | |100.00 Nlocal: 3488.00 ave 3488 max 3488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21364.0 ave 21364 max 21364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.08080e+06 ave 1.0808e+06 max 1.0808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.16160e+06 ave 2.1616e+06 max 2.1616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2161600 Ave neighs/atom = 619.72477 Neighbor list builds = 0 Dangerous builds = 0 3488 -14570.6937547496 eV 2.25696917241367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21