LAMMPS (30 Jul 2021) 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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -32.053665 0.0000000) to (6.4107330 32.053665 2.8669669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8464398 3.8464398 2.8669669 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -32.053665 0.0000000) to (6.4107330 32.053665 2.8669669) create_atoms CPU = 0.002 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8464398 3.8464398 2.8669669 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -32.053665 0.0000000) to (6.4107330 32.053665 2.8669669) create_atoms CPU = 0.001 seconds 51 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 17 1 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 101 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_715003088863_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.400 | 4.400 | 4.400 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -308.76677 0 -308.76677 256616.88 110 0 -405.43675 0 -405.43675 -51313.88 Loop time of 0.607669 on 1 procs for 110 steps with 101 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 = -308.766773749825 -405.436399894649 -405.436754567289 Force two-norm initial, final = 726.14459 0.068313118 Force max component initial, final = 371.30233 0.020967032 Final line search alpha, max atom move = 1.0000000 0.020967032 Iterations, force evaluations = 110 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58002 | 0.58002 | 0.58002 | 0.0 | 95.45 Neigh | 0.0025666 | 0.0025666 | 0.0025666 | 0.0 | 0.42 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 2.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009197 | | | 1.51 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2531.00 ave 2531 max 2531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16530.0 ave 16530 max 16530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16530 Ave neighs/atom = 163.66337 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -405.43675 0 -405.43675 -51313.88 1178.2517 405 0 -413.96573 0 -413.96573 470.82012 1069.8542 Loop time of 1.06348 on 1 procs for 295 steps with 101 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.436754567289 -413.965534628798 -413.965725846119 Force two-norm initial, final = 71.829261 0.75218998 Force max component initial, final = 61.750855 0.36571020 Final line search alpha, max atom move = 0.0020566361 0.00075213277 Iterations, force evaluations = 295 333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96403 | 0.96403 | 0.96403 | 0.0 | 90.65 Neigh | 0.0025937 | 0.0025937 | 0.0025937 | 0.0 | 0.24 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07352 | | | 6.91 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2818.00 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17120.0 ave 17120 max 17120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17120 Ave neighs/atom = 169.50495 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.549 | 4.549 | 4.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -413.96573 0 -413.96573 470.82012 Loop time of 5.943e-06 on 1 procs for 0 steps with 101 atoms 168.3% 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 | | 5.943e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807.00 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17022.0 ave 17022 max 17022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17022 Ave neighs/atom = 168.53465 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 2 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.549 | 4.549 | 4.549 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 -413.96573 -413.96573 6.5076462 65.203438 2.5213327 470.82012 470.82012 532.31065 398.50111 481.64861 2.3282936 283.63474 Loop time of 8.409e-06 on 1 procs for 0 steps with 101 atoms 261.6% 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 | | 8.409e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807.00 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8511.00 ave 8511 max 8511 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17022.0 ave 17022 max 17022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17022 Ave neighs/atom = 168.53465 Neighbor list builds = 0 Dangerous builds = 0 101 -413.965725846119 eV 2.32829360458506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02