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 = 3.5200008 3.5200008 3.5200008 Created orthogonal box = (0.0000000 -45.081524 0.0000000) to (31.874963 45.081524 4.9780328) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4420668 6.0470494 4.9780328 Created 659 atoms using lattice units in orthogonal box = (0.0000000 -45.081524 0.0000000) to (31.874963 45.081524 4.9780328) create_atoms CPU = 0.002 seconds 659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4420668 6.0470494 4.9780328 Created 659 atoms using lattice units in orthogonal box = (0.0000000 -45.081524 0.0000000) to (31.874963 45.081524 4.9780328) create_atoms CPU = 0.001 seconds 659 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 24 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1307 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.490 | 5.490 | 5.490 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5744.7419 0 -5744.7419 8755.1277 79 0 -5794.5797 0 -5794.5797 -216.97624 Loop time of 1.69001 on 1 procs for 79 steps with 1307 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 = -5744.74191671975 -5794.57435511615 -5794.57973417131 Force two-norm initial, final = 42.394092 0.32811245 Force max component initial, final = 7.9745254 0.10156516 Final line search alpha, max atom move = 1.0000000 0.10156516 Iterations, force evaluations = 79 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6456 | 1.6456 | 1.6456 | 0.0 | 97.37 Neigh | 0.026063 | 0.026063 | 0.026063 | 0.0 | 1.54 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008247 | | | 0.49 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8386.00 ave 8386 max 8386 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: 230752.0 ave 230752 max 230752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230752 Ave neighs/atom = 176.55088 Neighbor list builds = 2 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.492 | 5.492 | 5.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -5794.5797 0 -5794.5797 -216.97624 14306.587 81 0 -5794.5865 0 -5794.5865 1116.7872 14296.375 Loop time of 0.0568779 on 1 procs for 2 steps with 1307 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 = -5794.57973417129 -5794.5858424974 -5794.58645444453 Force two-norm initial, final = 21.333974 0.33495440 Force max component initial, final = 19.253559 0.10174672 Final line search alpha, max atom move = 0.00026743016 2.7210142e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055384 | 0.055384 | 0.055384 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029803 | 0.00029803 | 0.00029803 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001196 | | | 2.10 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8389.00 ave 8389 max 8389 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: 230688.0 ave 230688 max 230688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230688 Ave neighs/atom = 176.50191 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.630 | 5.630 | 5.630 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5794.5865 0 -5794.5865 1116.7872 Loop time of 1.56e-06 on 1 procs for 0 steps with 1307 atoms 192.3% 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 | | 1.56e-06 | | |100.00 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8398.00 ave 8398 max 8398 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: 230740.0 ave 230740 max 230740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230740 Ave neighs/atom = 176.54170 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.630 | 5.630 | 5.630 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 -5794.5865 -5794.5865 31.85325 90.163049 4.9778704 1116.7872 1116.7872 -0.27955807 3355.3415 -4.7004014 2.2859577 599.42691 Loop time of 1.597e-06 on 1 procs for 0 steps with 1307 atoms 187.9% 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 | | 1.597e-06 | | |100.00 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8398.00 ave 8398 max 8398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115370.0 ave 115370 max 115370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230740.0 ave 230740 max 230740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230740 Ave neighs/atom = 176.54170 Neighbor list builds = 0 Dangerous builds = 0 1307 -5794.58645444453 eV 2.28595771774418 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02