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 = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -34.663748 0.0000000) to (12.255486 34.663748 4.0851619) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0851619 4.8144095 4.0851619 Created 144 atoms using lattice units in orthogonal box = (0.0000000 -34.663748 0.0000000) to (12.255486 34.663748 4.0851619) create_atoms CPU = 0.001 seconds 144 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0851619 4.8144095 4.0851619 Created 146 atoms using lattice units in orthogonal box = (0.0000000 -34.663748 0.0000000) to (12.255486 34.663748 4.0851619) create_atoms CPU = 0.000 seconds 146 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 26 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 0 atoms, new total = 290 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_608695023236_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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 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) = 4.792 | 4.792 | 4.792 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -979.04619 0 -979.04619 172212.12 79 0 -1202.9902 0 -1202.9902 20143.375 Loop time of 5.43178 on 1 procs for 79 steps with 290 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 = -979.046192633661 -1202.98907086602 -1202.99022980016 Force two-norm initial, final = 611.12293 0.14484083 Force max component initial, final = 188.37712 0.027775675 Final line search alpha, max atom move = 1.0000000 0.027775675 Iterations, force evaluations = 79 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4016 | 5.4016 | 5.4016 | 0.0 | 99.44 Neigh | 0.018934 | 0.018934 | 0.018934 | 0.0 | 0.35 Comm | 0.0060268 | 0.0060268 | 0.0060268 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005191 | | | 0.10 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2210.00 ave 2210 max 2210 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: 16708.0 ave 16708 max 16708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16708 Ave neighs/atom = 57.613793 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.792 | 4.792 | 4.792 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -1202.9902 0 -1202.9902 20143.375 3470.9257 92 0 -1203.4826 0 -1203.4826 -302.96306 3509.0469 Loop time of 0.618559 on 1 procs for 13 steps with 290 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 = -1202.99022980016 -1203.4822025109 -1203.48257917961 Force two-norm initial, final = 92.841406 1.5657021 Force max component initial, final = 87.000513 0.95508487 Final line search alpha, max atom move = 0.00092472500 0.00088319085 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61518 | 0.61518 | 0.61518 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002772 | | | 0.45 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2222.00 ave 2222 max 2222 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: 16728.0 ave 16728 max 16728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16728 Ave neighs/atom = 57.682759 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 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) = 4.930 | 4.930 | 4.930 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1203.4826 0 -1203.4826 -302.96306 Loop time of 2.9e-06 on 1 procs for 0 steps with 290 atoms 172.4% 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 | | 2.9e-06 | | |100.00 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206.00 ave 2206 max 2206 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: 16700.0 ave 16700 max 16700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16700 Ave neighs/atom = 57.586207 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 5 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 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) = 4.930 | 4.930 | 4.930 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 -1203.4826 -1203.4826 12.249881 70.144625 4.0837855 -302.96306 -302.96306 -133.18143 -339.77771 -435.93004 2.2739389 244.35711 Loop time of 2.913e-06 on 1 procs for 0 steps with 290 atoms 171.6% 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 | | 2.913e-06 | | |100.00 Nlocal: 290.000 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2206.00 ave 2206 max 2206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8350.00 ave 8350 max 8350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16700.0 ave 16700 max 16700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16700 Ave neighs/atom = 57.586207 Neighbor list builds = 0 Dangerous builds = 0 290 -1203.4825791796 eV 2.27393888324093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06