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 = 4.9101304 4.9101304 4.9101304 Created orthogonal box = (0 -79.173474 0) to (39.586737 79.173474 4.9101304) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6992939 6.6992939 4.9101304 Created 520 atoms using lattice units in orthogonal box = (0 -79.173474 0) to (39.586737 79.173474 4.9101304) create_atoms CPU = 0.000 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6992939 6.6992939 4.9101304 Created 522 atoms using lattice units in orthogonal box = (0 -79.173474 0) to (39.586737 79.173474 4.9101304) create_atoms CPU = 0.000 seconds 522 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 11 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 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1042 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_119135752160_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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 11 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2013.4519 0 -2013.4519 39957.069 74 0 -2111.1318 0 -2111.1318 2102.2432 Loop time of 0.16387 on 1 procs for 74 steps with 1042 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 = -2013.45187968288 -2111.12996805453 -2111.13180910436 Force two-norm initial, final = 107.47688 0.073651978 Force max component initial, final = 21.578362 0.017265185 Final line search alpha, max atom move = 1 0.017265185 Iterations, force evaluations = 74 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15688 | 0.15688 | 0.15688 | 0.0 | 95.73 Neigh | 0.0022079 | 0.0022079 | 0.0022079 | 0.0 | 1.35 Comm | 0.0026761 | 0.0026761 | 0.0026761 | 0.0 | 1.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002109 | | | 1.29 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5330 ave 5330 max 5330 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: 76176 ave 76176 max 76176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76176 Ave neighs/atom = 73.105566 Neighbor list builds = 1 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 11 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -2111.1318 0 -2111.1318 2102.2432 30778.853 84 0 -2111.3213 0 -2111.3213 -3.8940877 30927.951 Loop time of 0.0197429 on 1 procs for 10 steps with 1042 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 = -2111.13180910437 -2111.32104853974 -2111.32134861554 Force two-norm initial, final = 73.715054 1.0369783 Force max component initial, final = 59.16902 0.7515775 Final line search alpha, max atom move = 0.0002715285 0.00020407471 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016169 | 0.016169 | 0.016169 | 0.0 | 81.90 Neigh | 0.002235 | 0.002235 | 0.002235 | 0.0 | 11.32 Comm | 0.0002931 | 0.0002931 | 0.0002931 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001046 | | | 5.30 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5334 ave 5334 max 5334 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: 75292 ave 75292 max 75292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75292 Ave neighs/atom = 72.257198 Neighbor list builds = 1 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.805 | 4.805 | 4.805 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2111.3213 0 -2111.3213 -3.8940877 Loop time of 6.71e-07 on 1 procs for 0 steps with 1042 atoms 149.0% 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 | | 6.71e-07 | | |100.00 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5334 ave 5334 max 5334 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: 74304 ave 74304 max 74304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74304 Ave neighs/atom = 71.309021 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 = 7.7772054 ghost atom cutoff = 7.7772054 binsize = 3.8886027, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.777205354104 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) = 4.805 | 4.805 | 4.805 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 -2111.3213 -2111.3213 39.522425 159.78323 4.8975216 -3.8940877 -3.8940877 38.871103 -25.062219 -25.491147 3.1428754 720.14743 Loop time of 4.61e-07 on 1 procs for 0 steps with 1042 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: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5334 ave 5334 max 5334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37152 ave 37152 max 37152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74304 ave 74304 max 74304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74304 Ave neighs/atom = 71.309021 Neighbor list builds = 0 Dangerous builds = 0 1042 -2111.32134861554 eV 3.1428754110368 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00