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 = 4.9493556 4.9493556 4.9493556 Created orthogonal box = (0 -52.844657 0) to (37.366815 52.844657 6.9994458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.2111397 8.3438931 6.9994458 Created 456 atoms using lattice units in orthogonal box = (0 -52.844657 0) to (37.366815 52.844657 6.9994458) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.2111397 8.3438931 6.9994458 Created 458 atoms using lattice units in orthogonal box = (0 -52.844657 0) to (37.366815 52.844657 6.9994458) create_atoms CPU = 0.000 seconds 458 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 8 22 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 9.825618267059326 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 904 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_116920074573_005#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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1645.258 0 -1645.258 15333.403 89 0 -1819.5371 0 -1819.5371 -1103.3978 Loop time of 0.4842 on 1 procs for 89 steps with 904 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 = -1645.25804975214 -1819.53532418026 -1819.53711566142 Force two-norm initial, final = 267.30664 0.069784276 Force max component initial, final = 88.393928 0.016081795 Final line search alpha, max atom move = 1 0.016081795 Iterations, force evaluations = 89 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46837 | 0.46837 | 0.46837 | 0.0 | 96.73 Neigh | 0.010631 | 0.010631 | 0.010631 | 0.0 | 2.20 Comm | 0.0030905 | 0.0030905 | 0.0030905 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002109 | | | 0.44 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5222 ave 5222 max 5222 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: 120608 ave 120608 max 120608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120608 Ave neighs/atom = 133.41593 Neighbor list builds = 3 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 4.973 | 4.973 | 4.973 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -1819.5371 0 -1819.5371 -1103.3978 27642.722 91 0 -1819.5626 0 -1819.5626 0.063745368 27573.263 Loop time of 0.0154662 on 1 procs for 2 steps with 904 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 = -1819.53711566142 -1819.56164082244 -1819.56261533383 Force two-norm initial, final = 33.133309 0.77496712 Force max component initial, final = 21.191395 0.63084247 Final line search alpha, max atom move = 0.0005290761 0.00033376367 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015057 | 0.015057 | 0.015057 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.0761e-05 | 9.0761e-05 | 9.0761e-05 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003187 | | | 2.06 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5216 ave 5216 max 5216 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: 120748 ave 120748 max 120748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120748 Ave neighs/atom = 133.5708 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 5.17 | 5.17 | 5.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1819.5626 0 -1819.5626 0.063745368 Loop time of 5.31e-07 on 1 procs for 0 steps with 904 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5216 ave 5216 max 5216 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: 120892 ave 120892 max 120892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120892 Ave neighs/atom = 133.73009 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 = 9.8256183 ghost atom cutoff = 9.8256183 binsize = 4.9128091, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.825618267059326 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) = 5.17 | 5.17 | 5.17 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 -1819.5626 -1819.5626 37.312119 105.66736 6.9935455 0.063745368 0.063745368 -17.810248 -18.623452 36.624936 3.229016 1331.5637 Loop time of 4.61e-07 on 1 procs for 0 steps with 904 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5216 ave 5216 max 5216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60446 ave 60446 max 60446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120892 ave 120892 max 120892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120892 Ave neighs/atom = 133.73009 Neighbor list builds = 0 Dangerous builds = 0 904 -1819.56353133801 eV 3.22901604678406 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00