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 = 4.065 4.065 4.065 Created orthogonal box = (0 -60.156507 0) to (49.117582 60.156507 9.9571759) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0555923 5.7684322 6.6381172 Created 1749 atoms using lattice units in orthogonal box = (0 -60.156507 0) to (49.117582 60.156507 9.9571759) create_atoms CPU = 0.001 seconds 1749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0555923 5.7684322 6.6381172 Created 1757 atoms using lattice units in orthogonal box = (0 -60.156507 0) to (49.117582 60.156507 9.9571759) create_atoms CPU = 0.001 seconds 1757 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 28 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 19 atoms, new total = 3487 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_173248269481_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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 7.402 | 7.402 | 7.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10848.623 0 -10848.623 102267.4 128 0 -13238.662 0 -13238.662 1537.2416 Loop time of 3.13958 on 1 procs for 128 steps with 3487 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 = -10848.6225135321 -13238.6502711044 -13238.6621612487 Force two-norm initial, final = 2622.0455 0.40230502 Force max component initial, final = 412.66138 0.11618396 Final line search alpha, max atom move = 1 0.11618396 Iterations, force evaluations = 128 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0807 | 3.0807 | 3.0807 | 0.0 | 98.12 Neigh | 0.035406 | 0.035406 | 0.035406 | 0.0 | 1.13 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01272 | | | 0.41 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11456 ave 11456 max 11456 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: 608620 ave 608620 max 608620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608620 Ave neighs/atom = 174.53972 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.405 | 7.405 | 7.405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 128 0 -13238.662 0 -13238.662 1537.2416 58841.775 132 0 -13238.879 0 -13238.879 -98.731596 58895.612 Loop time of 0.0885189 on 1 procs for 4 steps with 3487 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 = -13238.6621612487 -13238.8687368643 -13238.8788264289 Force two-norm initial, final = 150.49651 8.0727695 Force max component initial, final = 149.79136 5.7301854 Final line search alpha, max atom move = 2.8089882e-05 0.00016096023 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.086904 | 0.086904 | 0.086904 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002821 | 0.0002821 | 0.0002821 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001333 | | | 1.51 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11916 ave 11916 max 11916 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: 609146 ave 609146 max 609146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609146 Ave neighs/atom = 174.69056 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 7.681 | 7.681 | 7.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13238.879 0 -13238.879 -98.731596 Loop time of 3.41e-07 on 1 procs for 0 steps with 3487 atoms 293.3% 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 | | 3.41e-07 | | |100.00 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11924 ave 11924 max 11924 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: 608966 ave 608966 max 608966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608966 Ave neighs/atom = 174.63894 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 7.681 | 7.681 | 7.681 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 -13238.879 -13238.879 49.046971 120.68725 9.9496855 -98.731596 -98.731596 -155.65795 -153.89182 13.354983 2.6068732 2139.6231 Loop time of 1.222e-06 on 1 procs for 0 steps with 3487 atoms 245.5% 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 | | 1.222e-06 | | |100.00 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11924 ave 11924 max 11924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304483 ave 304483 max 304483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608966 ave 608966 max 608966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608966 Ave neighs/atom = 174.63894 Neighbor list builds = 0 Dangerous builds = 0 3487 -13238.8788264289 eV 2.60687319974299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03