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 = 3.8903558 3.8903558 3.8903558 Created orthogonal box = (0 -46.031311 0) to (56.376612 46.031311 9.5293867) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4430414 5.9183114 6.3529245 Created 1658 atoms using lattice units in orthogonal box = (0 -46.031311 0) to (56.376612 46.031311 9.5293867) create_atoms CPU = 0.001 seconds 1658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4430414 5.9183114 6.3529245 Created 1682 atoms using lattice units in orthogonal box = (0 -46.031311 0) to (56.376612 46.031311 9.5293867) create_atoms CPU = 0.001 seconds 1682 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 14 23 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 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 3314 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_993644691224_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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 6.549 | 6.549 | 6.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12764.514 0 -12764.514 926.09756 106 0 -12906.145 0 -12906.145 -15495.529 Loop time of 1.84326 on 1 procs for 106 steps with 3314 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 = -12764.5138053359 -12906.1325774305 -12906.1445331281 Force two-norm initial, final = 95.422299 0.3434271 Force max component initial, final = 9.9357495 0.057144291 Final line search alpha, max atom move = 1 0.057144291 Iterations, force evaluations = 106 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7636 | 1.7636 | 1.7636 | 0.0 | 95.68 Neigh | 0.062767 | 0.062767 | 0.062767 | 0.0 | 3.41 Comm | 0.0076828 | 0.0076828 | 0.0076828 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009249 | | | 0.50 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10410 ave 10410 max 10410 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: 468734 ave 468734 max 468734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468734 Ave neighs/atom = 141.44056 Neighbor list builds = 4 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.552 | 6.552 | 6.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -12906.145 0 -12906.145 -15495.529 49459.22 112 0 -12908.203 0 -12908.203 -18.895944 49053.237 Loop time of 0.102349 on 1 procs for 6 steps with 3314 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12906.1445331282 -12908.203114636 -12908.2031549404 Force two-norm initial, final = 830.80602 1.092522 Force max component initial, final = 528.5263 0.61513755 Final line search alpha, max atom move = 0.00073315183 0.00045098922 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10018 | 0.10018 | 0.10018 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035435 | 0.00035435 | 0.00035435 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001815 | | | 1.77 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10442 ave 10442 max 10442 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: 469746 ave 469746 max 469746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469746 Ave neighs/atom = 141.74593 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 6.814 | 6.814 | 6.814 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12908.203 0 -12908.203 -18.895944 Loop time of 5.71e-07 on 1 procs for 0 steps with 3314 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10453 ave 10453 max 10453 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: 471232 ave 471232 max 471232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471232 Ave neighs/atom = 142.19433 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 = 8.1511927 ghost atom cutoff = 8.1511927 binsize = 4.0755963, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.15119269110024 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) = 6.814 | 6.814 | 6.814 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 -12908.203 -12908.203 56.259361 91.651134 9.5133841 -18.895944 -18.895944 -20.049832 -19.806395 -16.831605 2.5768282 2421.4778 Loop time of 4.91e-07 on 1 procs for 0 steps with 3314 atoms 407.3% 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 | | 4.91e-07 | | |100.00 Nlocal: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10453 ave 10453 max 10453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 235616 ave 235616 max 235616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471232 ave 471232 max 471232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471232 Ave neighs/atom = 142.19433 Neighbor list builds = 0 Dangerous builds = 0 3314 -12908.2031549404 eV 2.57682819082606 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02