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 = 3.4986963 3.4986963 3.4986963 Created orthogonal box = (0.0000000 -49.974878 0.0000000) to (35.335101 49.974878 4.9479038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5427609 4.4092393 4.9479038 Created 820 atoms using lattice units in orthogonal box = (0.0000000 -49.974878 0.0000000) to (35.335101 49.974878 4.9479038) create_atoms CPU = 0.005 seconds 820 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5427609 4.4092393 4.9479038 Created 820 atoms using lattice units in orthogonal box = (0.0000000 -49.974878 0.0000000) to (35.335101 49.974878 4.9479038) create_atoms CPU = 0.004 seconds 820 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 = 10 27 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1628 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 = 10 27 2 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) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6616.2247 0 -6616.2247 15837.198 29 0 -6680.6117 0 -6680.6117 1824.8594 Loop time of 1.67038 on 1 procs for 29 steps with 1628 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 = -6616.22470702906 -6680.60680170638 -6680.61169240243 Force two-norm initial, final = 52.508275 0.33331244 Force max component initial, final = 7.1871781 0.073735611 Final line search alpha, max atom move = 1.0000000 0.073735611 Iterations, force evaluations = 29 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6492 | 1.6492 | 1.6492 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009993 | | | 0.60 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9068.00 ave 9068 max 9068 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: 285276.0 ave 285276 max 285276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285276 Ave neighs/atom = 175.23096 Neighbor list builds = 0 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 = 10 27 2 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.549 | 5.549 | 5.549 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -6680.6117 0 -6680.6117 1824.8594 17474.684 32 0 -6680.665 0 -6680.665 -1154.4636 17518.043 Loop time of 0.192234 on 1 procs for 3 steps with 1628 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 = -6680.61169240242 -6680.66495515443 -6680.66500338058 Force two-norm initial, final = 55.025593 0.39909582 Force max component initial, final = 50.819216 0.082009409 Final line search alpha, max atom move = 0.00076801431 6.2984400e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18715 | 0.18715 | 0.18715 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012334 | 0.0012334 | 0.0012334 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003848 | | | 2.00 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9108.00 ave 9108 max 9108 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: 284832.0 ave 284832 max 284832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284832 Ave neighs/atom = 174.95823 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 = 10 27 2 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) = 5.687 | 5.687 | 5.687 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6680.665 0 -6680.665 -1154.4636 Loop time of 5.973e-06 on 1 procs for 0 steps with 1628 atoms 200.9% 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 | | 5.973e-06 | | |100.00 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9092.00 ave 9092 max 9092 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: 284712.0 ave 284712 max 284712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284712 Ave neighs/atom = 174.88452 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 = 10 27 2 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) = 5.687 | 5.687 | 5.687 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 -6680.665 -6680.665 35.400081 99.949755 4.9510759 -1154.4636 -1154.4636 -5.1133018 -3465.7826 7.5052783 2.3133926 525.83172 Loop time of 6.756e-06 on 1 procs for 0 steps with 1628 atoms 296.0% 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 | | 6.756e-06 | | |100.00 Nlocal: 1628.00 ave 1628 max 1628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9092.00 ave 9092 max 9092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142356.0 ave 142356 max 142356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284712.0 ave 284712 max 284712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284712 Ave neighs/atom = 174.88452 Neighbor list builds = 0 Dangerous builds = 0 1628 -6680.66500338058 eV 2.31339264495941 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02