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 = 3.146559 3.146559 3.146559 Created orthogonal box = (0 -31.46559 0) to (4.4499063 31.46559 4.4499063) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4499063 3.146559 4.4499063 Created 40 atoms using lattice units in orthogonal box = (0 -31.46559 0) to (4.4499063 31.46559 4.4499063) create_atoms CPU = 0.001 seconds 40 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4499063 3.146559 4.4499063 Created 42 atoms using lattice units in orthogonal box = (0 -31.46559 0) to (4.4499063 31.46559 4.4499063) create_atoms CPU = 0.001 seconds 42 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 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 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 82 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_805823015127_001#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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.368 | 4.368 | 4.368 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -516.58202 0 -516.58202 148725.77 21 0 -1456.7116 0 -1456.7116 89429.592 Loop time of 0.719319 on 1 procs for 21 steps with 82 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.582018837715 -1456.71076809917 -1456.71157206997 Force two-norm initial, final = 35.012643 218.77874 Force max component initial, final = 14.545044 87.179395 Final line search alpha, max atom move = 3.7557925e-08 3.2742772e-06 Iterations, force evaluations = 21 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71282 | 0.71282 | 0.71282 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041017 | 0.0041017 | 0.0041017 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002401 | | | 0.33 Nlocal: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1262 ave 1262 max 1262 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: 4856 ave 4856 max 4856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4856 Ave neighs/atom = 59.219512 Neighbor list builds = 0 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.368 | 4.368 | 4.368 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1456.7116 0 -1456.7116 89429.592 1246.1422 22 0 -1456.7117 0 -1456.7117 88911.006 1246.1429 Loop time of 0.0552441 on 1 procs for 1 steps with 82 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1456.71157206997 -1456.71157206997 -1456.71167214775 Force two-norm initial, final = 251.71229 124.03927 Force max component initial, final = 95.119466 94.362769 Final line search alpha, max atom move = 8.2133557e-08 7.7503498e-06 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05411 | 0.05411 | 0.05411 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028792 | 0.00028792 | 0.00028792 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008456 | | | 1.53 Nlocal: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1270 ave 1270 max 1270 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: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4836 Ave neighs/atom = 58.97561 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.524 | 4.524 | 4.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1456.7117 0 -1456.7117 88911.006 Loop time of 6.084e-06 on 1 procs for 0 steps with 82 atoms 230.1% 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 | | 6.084e-06 | | |100.00 Nlocal: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1270 ave 1270 max 1270 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: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4836 Ave neighs/atom = 58.97561 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 = 5.8 ghost atom cutoff = 5.8 binsize = 2.9, bins = 2 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.8 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) = 4.524 | 4.524 | 4.524 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 -1456.7117 -1456.7117 4.449907 62.931194 4.449907 88911.006 88911.006 71854.982 121323.04 73554.991 0.0056884139 107.84246 Loop time of 5.884e-06 on 1 procs for 0 steps with 82 atoms 254.9% 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 | | 5.884e-06 | | |100.00 Nlocal: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1270 ave 1270 max 1270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2418 ave 2418 max 2418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4836 Ave neighs/atom = 58.97561 Neighbor list builds = 0 Dangerous builds = 0 82 -1456.71167214775 eV 0.00568841393126574 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01