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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -47.427498 0.0000000) to (33.536306 47.427498 4.4419922) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2952062 4.5763376 4.4419922 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -47.427498 0.0000000) to (33.536306 47.427498 4.4419922) create_atoms CPU = 0.002 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2952062 4.5763376 4.4419922 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -47.427498 0.0000000) to (33.536306 47.427498 4.4419922) create_atoms CPU = 0.001 seconds 458 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 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 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 914 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_666830945336_004#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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.830 | 5.830 | 5.830 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5385.2766 0 -5385.2766 165044.85 93 0 -6123.9912 0 -6123.9912 22582.605 Loop time of 3.265 on 1 procs for 93 steps with 914 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 = -5385.27657748685 -6123.9855427497 -6123.99116580026 Force two-norm initial, final = 740.79085 0.50713356 Force max component initial, final = 150.47746 0.076861104 Final line search alpha, max atom move = 0.52999506 0.040736005 Iterations, force evaluations = 93 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2072 | 3.2072 | 3.2072 | 0.0 | 98.23 Neigh | 0.022249 | 0.022249 | 0.022249 | 0.0 | 0.68 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01244 | | | 0.38 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10695.0 ave 10695 max 10695 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: 376516.0 ave 376516 max 376516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376516 Ave neighs/atom = 411.94311 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.835 | 5.835 | 5.835 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -6123.9912 0 -6123.9912 22582.605 14130.36 120 0 -6132.8618 0 -6132.8618 2285.973 14219.354 Loop time of 0.60976 on 1 procs for 27 steps with 914 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 = -6123.99116580027 -6132.85592886055 -6132.86176455393 Force two-norm initial, final = 678.75264 75.391545 Force max component initial, final = 651.01394 62.797049 Final line search alpha, max atom move = 1.2943101e-05 0.00081278855 Iterations, force evaluations = 27 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57288 | 0.57288 | 0.57288 | 0.0 | 93.95 Neigh | 0.021124 | 0.021124 | 0.021124 | 0.0 | 3.46 Comm | 0.0031056 | 0.0031056 | 0.0031056 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01265 | | | 2.07 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648.0 ave 10648 max 10648 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: 375104.0 ave 375104 max 375104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375104 Ave neighs/atom = 410.39825 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.972 | 5.972 | 5.972 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6132.8618 0 -6132.8618 2285.973 Loop time of 2.163e-06 on 1 procs for 0 steps with 914 atoms 184.9% 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 | | 2.163e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642.0 ave 10642 max 10642 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: 375220.0 ave 375220 max 375220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375220 Ave neighs/atom = 410.52516 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 5.972 | 5.972 | 5.972 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 -6132.8618 -6132.8618 33.742473 93.039474 4.5293483 2285.973 2285.973 -3465.3135 3108.3769 7214.8556 2.4932583 1158.7074 Loop time of 2.376e-06 on 1 procs for 0 steps with 914 atoms 252.5% 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 | | 2.376e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10642.0 ave 10642 max 10642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 187610.0 ave 187610 max 187610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375220.0 ave 375220 max 375220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375220 Ave neighs/atom = 410.52516 Neighbor list builds = 0 Dangerous builds = 0 914 -6132.86176455393 eV 2.49325827916384 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04