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 = 3.5878697 3.5878697 3.5878697 Created orthogonal box = (0.0000000 -61.728045 0.0000000) to (30.864022 61.728045 3.5878697) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0049766 5.0049766 3.5878697 Created 592 atoms using lattice units in orthogonal box = (0.0000000 -61.728045 0.0000000) to (30.864022 61.728045 3.5878697) create_atoms CPU = 0.003 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0049766 5.0049766 3.5878697 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -61.728045 0.0000000) to (30.864022 61.728045 3.5878697) create_atoms CPU = 0.002 seconds 594 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 8 30 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 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1186 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_987541074959_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 5.475 | 5.475 | 5.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4012.5227 0 -4012.5227 42128.057 59 0 -4165.7268 0 -4165.7268 7537.0878 Loop time of 6.37234 on 1 procs for 59 steps with 1186 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 = -4012.52266508454 -4165.72305937093 -4165.72682164561 Force two-norm initial, final = 168.50184 0.19318830 Force max component initial, final = 41.434924 0.044803812 Final line search alpha, max atom move = 1.0000000 0.044803812 Iterations, force evaluations = 59 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3301 | 6.3301 | 6.3301 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0173 | | | 0.27 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10154.0 ave 10154 max 10154 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: 238072.0 ave 238072 max 238072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238072 Ave neighs/atom = 200.73524 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -4165.7268 0 -4165.7268 7537.0878 13671.045 65 0 -4166.0245 0 -4166.0245 -21.821846 13743.095 Loop time of 0.448819 on 1 procs for 6 steps with 1186 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4165.72682164561 -4166.02413789585 -4166.02453443183 Force two-norm initial, final = 125.95555 0.75341611 Force max component initial, final = 105.97277 0.70771335 Final line search alpha, max atom move = 0.00024079493 0.00017041379 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44114 | 0.44114 | 0.44114 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018655 | 0.0018655 | 0.0018655 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005814 | | | 1.30 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11192.0 ave 11192 max 11192 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: 237216.0 ave 237216 max 237216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237216 Ave neighs/atom = 200.01349 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 5.625 | 5.625 | 5.625 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4166.0245 0 -4166.0245 -21.821846 Loop time of 6.836e-06 on 1 procs for 0 steps with 1186 atoms 175.5% 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 | | 6.836e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11198.0 ave 11198 max 11198 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: 236964.0 ave 236964 max 236964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236964 Ave neighs/atom = 199.80101 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 = 8.2999891 ghost atom cutoff = 8.2999891 binsize = 4.1499946, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.299989119441689 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) = 5.625 | 5.625 | 5.625 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 -4166.0245 -4166.0245 30.821269 124.0556 3.5943274 -21.821846 -21.821846 -82.39127 6.1051218 10.820611 2.2928652 307.59288 Loop time of 6.645e-06 on 1 procs for 0 steps with 1186 atoms 285.9% 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 | | 6.645e-06 | | |100.00 Nlocal: 1186.00 ave 1186 max 1186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11198.0 ave 11198 max 11198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118482.0 ave 118482 max 118482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236964.0 ave 236964 max 236964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236964 Ave neighs/atom = 199.80101 Neighbor list builds = 0 Dangerous builds = 0 1186 -4166.02453443183 eV 2.29286516527698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07