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 = 2.8599988 2.8599988 2.8599988 Created orthogonal box = (0.0000000 -31.975759 0.0000000) to (6.3951518 31.975759 2.8599988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8370911 3.8370911 2.8599988 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -31.975759 0.0000000) to (6.3951518 31.975759 2.8599988) create_atoms CPU = 0.001 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8370911 3.8370911 2.8599988 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -31.975759 0.0000000) to (6.3951518 31.975759 2.8599988) 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 18 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 7.18 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -337.85167 0 -337.85167 254944.58 282 0 -432.75528 0 -432.75528 61767.13 Loop time of 1.0931 on 1 procs for 282 steps with 101 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -337.851668687491 -432.754857394068 -432.755282446832 Force two-norm initial, final = 189.84501 0.12902877 Force max component initial, final = 86.793587 0.053482270 Final line search alpha, max atom move = 1.0000000 0.053482270 Iterations, force evaluations = 282 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 96.14 Neigh | 0.0065872 | 0.0065872 | 0.0065872 | 0.0 | 0.60 Comm | 0.025648 | 0.025648 | 0.025648 | 0.0 | 2.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00998 | | | 0.91 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2317.00 ave 2317 max 2317 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: 13750.0 ave 13750 max 13750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13750 Ave neighs/atom = 136.13861 Neighbor list builds = 3 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -432.75528 0 -432.75528 61767.13 1169.6814 493 0 -442.55941 0 -442.55941 546.64729 1167.7535 Loop time of 0.536115 on 1 procs for 211 steps with 101 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -432.755282446833 -442.559150596177 -442.559414177703 Force two-norm initial, final = 163.49254 1.0110935 Force max component initial, final = 105.09279 0.65194904 Final line search alpha, max atom move = 0.0019206311 0.0012521536 Iterations, force evaluations = 211 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48324 | 0.48324 | 0.48324 | 0.0 | 90.14 Neigh | 0.0064148 | 0.0064148 | 0.0064148 | 0.0 | 1.20 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0343 | | | 6.40 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2407.00 ave 2407 max 2407 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: 13562.0 ave 13562 max 13562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13562 Ave neighs/atom = 134.27723 Neighbor list builds = 3 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.533 | 4.533 | 4.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -442.55941 0 -442.55941 546.64729 Loop time of 5.984e-06 on 1 procs for 0 steps with 101 atoms 183.8% 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 | | 5.984e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2510.00 ave 2510 max 2510 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: 13552.0 ave 13552 max 13552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13552 Ave neighs/atom = 134.17822 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 2 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.533 | 4.533 | 4.533 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 -442.55941 -442.55941 6.7704112 67.317111 2.562186 546.64729 546.64729 946.97176 713.51969 -20.549594 2.3976745 561.72576 Loop time of 6.555e-06 on 1 procs for 0 steps with 101 atoms 198.3% 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 | | 6.555e-06 | | |100.00 Nlocal: 101.000 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2510.00 ave 2510 max 2510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6776.00 ave 6776 max 6776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13552.0 ave 13552 max 13552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13552 Ave neighs/atom = 134.17822 Neighbor list builds = 0 Dangerous builds = 0 101 -442.559414177703 eV 2.39767445099632 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02