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 = 3.8848589 3.8848589 3.8848589 Created orthogonal box = (0 -74.321727 0) to (42.909669 74.321727 6.728773) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3309348 5.6858152 6.728773 Created 1463 atoms using lattice units in orthogonal box = (0 -74.321727 0) to (42.909669 74.321727 6.728773) create_atoms CPU = 0.001 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3309348 5.6858152 6.728773 Created 1465 atoms using lattice units in orthogonal box = (0 -74.321727 0) to (42.909669 74.321727 6.728773) create_atoms CPU = 0.001 seconds 1465 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 12 41 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 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2924 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_114797992931_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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 6.199 | 6.199 | 6.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11312.278 0 -11312.278 6379.8583 101 0 -11411.118 0 -11411.118 2658.6008 Loop time of 1.26771 on 1 procs for 101 steps with 2924 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 = -11312.277543048 -11411.1081792629 -11411.1182806838 Force two-norm initial, final = 45.007425 0.39188907 Force max component initial, final = 6.9794611 0.054332554 Final line search alpha, max atom move = 1 0.054332554 Iterations, force evaluations = 101 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 94.18 Neigh | 0.056566 | 0.056566 | 0.056566 | 0.0 | 4.46 Comm | 0.0090214 | 0.0090214 | 0.0090214 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00813 | | | 0.64 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11426 ave 11426 max 11426 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: 383900 ave 383900 max 383900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383900 Ave neighs/atom = 131.29275 Neighbor list builds = 5 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 12 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.199 | 6.199 | 6.199 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -11411.118 0 -11411.118 2658.6008 42917.739 104 0 -11411.206 0 -11411.206 139.95859 42967.777 Loop time of 0.0419805 on 1 procs for 3 steps with 2924 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 = -11411.1182806837 -11411.2052966784 -11411.2060464527 Force two-norm initial, final = 132.60478 6.6126234 Force max component initial, final = 109.86902 4.633804 Final line search alpha, max atom move = 0.00019216107 0.00089043672 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040729 | 0.040729 | 0.040729 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024003 | 0.00024003 | 0.00024003 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001011 | | | 2.41 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11432 ave 11432 max 11432 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: 383980 ave 383980 max 383980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383980 Ave neighs/atom = 131.32011 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 6.47 | 6.47 | 6.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11411.206 0 -11411.206 139.95859 Loop time of 5.81e-07 on 1 procs for 0 steps with 2924 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11432 ave 11432 max 11432 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: 383752 ave 383752 max 383752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383752 Ave neighs/atom = 131.24213 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 = 7.35 ghost atom cutoff = 7.35 binsize = 3.675, bins = 12 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.35 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) = 6.47 | 6.47 | 6.47 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 -11411.206 -11411.206 42.902758 148.91834 6.7252661 139.95859 139.95859 112.17215 173.10418 134.59945 2.4657158 973.41191 Loop time of 5.11e-07 on 1 procs for 0 steps with 2924 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11432 ave 11432 max 11432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191876 ave 191876 max 191876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 383752 ave 383752 max 383752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 383752 Ave neighs/atom = 131.24213 Neighbor list builds = 0 Dangerous builds = 0 2924 -11411.2060464527 eV 2.46571579754504 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01