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 = 4.0415970 4.0415970 4.0415970 Created orthogonal box = (0.0000000 -45.729492 0.0000000) to (19.799701 45.729492 7.0002514) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5999003 5.7156813 7.0002514 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -45.729492 0.0000000) to (19.799701 45.729492 7.0002514) create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5999003 5.7156813 7.0002514 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -45.729492 0.0000000) to (19.799701 45.729492 7.0002514) create_atoms CPU = 0.001 seconds 396 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 7 31 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, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 26 atoms, new total = 766 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_736419017411_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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.887 | 4.887 | 4.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2518.4154 0 -2518.4154 15663.345 95 0 -2569.7918 0 -2569.7918 10124.272 Loop time of 11.6113 on 1 procs for 95 steps with 766 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 = -2518.41536101176 -2569.78940830563 -2569.79176699851 Force two-norm initial, final = 39.150483 0.12558184 Force max component initial, final = 6.7323328 0.0091146700 Final line search alpha, max atom move = 1.0000000 0.0091146700 Iterations, force evaluations = 95 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.588 | 11.588 | 11.588 | 0.0 | 99.80 Neigh | 0.012836 | 0.012836 | 0.012836 | 0.0 | 0.11 Comm | 0.0046694 | 0.0046694 | 0.0046694 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006026 | | | 0.05 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2912.00 ave 2912 max 2912 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: 41260.0 ave 41260 max 41260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41260 Ave neighs/atom = 53.864230 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.886 | 4.886 | 4.886 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -2569.7918 0 -2569.7918 10124.272 12676.479 99 0 -2569.907 0 -2569.907 3834.4805 12733.082 Loop time of 0.48434 on 1 procs for 4 steps with 766 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 = -2569.79176699851 -2569.9065736371 -2569.90699045075 Force two-norm initial, final = 70.663228 0.24271565 Force max component initial, final = 58.080492 0.039011882 Final line search alpha, max atom move = 0.00055071586 2.1484462e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48323 | 0.48323 | 0.48323 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009455 | | | 0.20 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2894.00 ave 2894 max 2894 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: 41212.0 ave 41212 max 41212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41212 Ave neighs/atom = 53.801567 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 5.024 | 5.024 | 5.024 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2569.907 0 -2569.907 3834.4805 Loop time of 2.035e-06 on 1 procs for 0 steps with 766 atoms 147.4% 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 | | 2.035e-06 | | |100.00 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2894.00 ave 2894 max 2894 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: 41204.0 ave 41204 max 41204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41204 Ave neighs/atom = 53.791123 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 = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/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) = 5.024 | 5.024 | 5.024 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 -2569.907 -2569.907 19.828533 91.458984 7.0212847 3834.4805 3834.4805 -0.11865644 11508.484 -4.9235309 2.5710619 681.13965 Loop time of 1.757e-06 on 1 procs for 0 steps with 766 atoms 113.8% 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 | | 1.757e-06 | | |100.00 Nlocal: 766.000 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2894.00 ave 2894 max 2894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20602.0 ave 20602 max 20602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41204.0 ave 41204 max 41204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41204 Ave neighs/atom = 53.791123 Neighbor list builds = 0 Dangerous builds = 0 766 -2569.90699045075 eV 2.57106191297976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12