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 = 3.6149590 3.6149590 3.6149590 Created orthogonal box = (0.0000000 -43.679715 0.0000000) to (53.496507 43.679715 8.8548049) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1298021 5.3851704 5.9032033 Created 1749 atoms using lattice units in orthogonal box = (0.0000000 -43.679715 0.0000000) to (53.496507 43.679715 8.8548049) create_atoms CPU = 0.003 seconds 1749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1298021 5.3851704 5.9032033 Created 1755 atoms using lattice units in orthogonal box = (0.0000000 -43.679715 0.0000000) to (53.496507 43.679715 8.8548049) create_atoms CPU = 0.002 seconds 1755 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 14 23 3 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 7.715751993501819 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 3495 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_759493141826_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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 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) = 7.388 | 7.388 | 7.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10982.278 0 -10982.278 68535.643 94 0 -12338.685 0 -12338.685 6669.9579 Loop time of 5.07244 on 1 procs for 94 steps with 3495 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 = -10982.2779815 -12338.6741670895 -12338.6854073922 Force two-norm initial, final = 1129.8092 0.34208484 Force max component initial, final = 150.87975 0.10146447 Final line search alpha, max atom move = 0.68168041 0.069166344 Iterations, force evaluations = 94 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8585 | 4.8585 | 4.8585 | 0.0 | 95.78 Neigh | 0.15437 | 0.15437 | 0.15437 | 0.0 | 3.04 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03493 | | | 0.69 Nlocal: 3495.00 ave 3495 max 3495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10810.0 ave 10810 max 10810 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: 592976.0 ave 592976 max 592976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 592976 Ave neighs/atom = 169.66409 Neighbor list builds = 4 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -12338.685 0 -12338.685 6669.9579 41382.262 103 0 -12339.839 0 -12339.839 -22.400446 41581.085 Loop time of 0.368913 on 1 procs for 9 steps with 3495 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 = -12338.6854073921 -12339.8387917495 -12339.8387939145 Force two-norm initial, final = 357.38729 1.7269518 Force max component initial, final = 331.48071 1.5603613 Final line search alpha, max atom move = 0.00020371054 0.00031786204 Iterations, force evaluations = 9 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35866 | 0.35866 | 0.35866 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008967 | | | 2.43 Nlocal: 3495.00 ave 3495 max 3495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10806.0 ave 10806 max 10806 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: 593042.0 ave 593042 max 593042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593042 Ave neighs/atom = 169.68298 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 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) = 7.524 | 7.524 | 7.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12339.839 0 -12339.839 -22.400446 Loop time of 2.538e-06 on 1 procs for 0 steps with 3495 atoms 197.0% 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 | | 2.538e-06 | | |100.00 Nlocal: 3495.00 ave 3495 max 3495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10874.0 ave 10874 max 10874 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: 591106.0 ave 591106 max 591106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591106 Ave neighs/atom = 169.12904 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 = 7.715752 ghost atom cutoff = 7.715752 binsize = 3.857876, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.715751993501819 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) = 7.524 | 7.524 | 7.524 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 -12339.839 -12339.839 53.415712 88.060235 8.839892 -22.400446 -22.400446 -60.032066 -8.4232535 1.2539808 2.2898959 1617.237 Loop time of 2.76e-06 on 1 procs for 0 steps with 3495 atoms 217.4% 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 | | 2.76e-06 | | |100.00 Nlocal: 3495.00 ave 3495 max 3495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10874.0 ave 10874 max 10874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295553.0 ave 295553 max 295553 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591106.0 ave 591106 max 591106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591106 Ave neighs/atom = 169.12904 Neighbor list builds = 0 Dangerous builds = 0 3495 -12339.8387939145 eV 2.28989585699176 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06