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 = 3.9200809 3.9200809 3.9200809 Created orthogonal box = (0 -45.0383 0) to (31.846888 45.0383 5.5438316) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7554004 6.1415864 5.5438316 Created 527 atoms using lattice units in orthogonal box = (0 -45.0383 0) to (31.846888 45.0383 5.5438316) create_atoms CPU = 0.001 seconds 527 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7554004 6.1415864 5.5438316 Created 531 atoms using lattice units in orthogonal box = (0 -45.0383 0) to (31.846888 45.0383 5.5438316) create_atoms CPU = 0.000 seconds 531 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, 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 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1048 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_102190350384_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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5924.3101 0 -5924.3101 13236.22 49 0 -6034.7572 0 -6034.7572 -7679.5459 Loop time of 0.29161 on 1 procs for 49 steps with 1048 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 = -5924.31012798693 -6034.75294430173 -6034.75720484481 Force two-norm initial, final = 144.6411 0.18728068 Force max component initial, final = 33.25156 0.017527906 Final line search alpha, max atom move = 1 0.017527906 Iterations, force evaluations = 49 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27903 | 0.27903 | 0.27903 | 0.0 | 95.68 Neigh | 0.0094051 | 0.0094051 | 0.0094051 | 0.0 | 3.23 Comm | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00136 | | | 0.47 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6049 ave 6049 max 6049 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: 147594 ave 147594 max 147594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147594 Ave neighs/atom = 140.83397 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.012 | 5.012 | 5.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -6034.7572 0 -6034.7572 -7679.5459 15903.364 53 0 -6034.9318 0 -6034.9318 -277.86078 15860.041 Loop time of 0.0220163 on 1 procs for 4 steps with 1048 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 = -6034.75720484483 -6034.93078117003 -6034.93181182922 Force two-norm initial, final = 138.88542 7.3022791 Force max component initial, final = 104.42196 6.2122665 Final line search alpha, max atom move = 9.1086244e-05 0.00056585203 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021429 | 0.021429 | 0.021429 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012262 | 0.00012262 | 0.00012262 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004644 | | | 2.11 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 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: 148258 ave 148258 max 148258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148258 Ave neighs/atom = 141.46756 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 5.217 | 5.217 | 5.217 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6034.9318 0 -6034.9318 -277.86078 Loop time of 6.61e-07 on 1 procs for 0 steps with 1048 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6057 ave 6057 max 6057 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: 148336 ave 148336 max 148336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148336 Ave neighs/atom = 141.54198 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 = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 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) = 5.217 | 5.217 | 5.217 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 -6034.9318 -6034.9318 31.88066 89.964608 5.5297477 -277.86078 -277.86078 149.22179 -356.83717 -625.96697 2.5596534 642.52037 Loop time of 4.71e-07 on 1 procs for 0 steps with 1048 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6057 ave 6057 max 6057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74168 ave 74168 max 74168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148336 ave 148336 max 148336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148336 Ave neighs/atom = 141.54198 Neighbor list builds = 0 Dangerous builds = 0 1048 -6034.93181182922 eV 2.55965339631908 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00