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 = 3.6584036 3.6584036 3.6584036 Created orthogonal box = (0.0000000 -41.390112 0.0000000) to (5.1737640 41.390112 3.6584036) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1737640 5.1737640 3.6584036 Created 64 atoms using lattice units in orthogonal box = (0.0000000 -41.390112 0.0000000) to (5.1737640 41.390112 3.6584036) create_atoms CPU = 0.001 seconds 64 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1737640 5.1737640 3.6584036 Created 66 atoms using lattice units in orthogonal box = (0.0000000 -41.390112 0.0000000) to (5.1737640 41.390112 3.6584036) create_atoms CPU = 0.001 seconds 66 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 130 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_143977152728_005#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.411 | 4.411 | 4.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -410.88684 0 -410.88684 239831.82 129 0 -507.53055 0 -507.53055 -3467.4291 Loop time of 0.656325 on 1 procs for 129 steps with 130 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -410.886840898766 -507.530175353713 -507.530553953169 Force two-norm initial, final = 269.65716 0.066438622 Force max component initial, final = 89.771868 0.010161080 Final line search alpha, max atom move = 1.0000000 0.010161080 Iterations, force evaluations = 129 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62676 | 0.62676 | 0.62676 | 0.0 | 95.50 Neigh | 0.005474 | 0.005474 | 0.005474 | 0.0 | 0.83 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009504 | | | 1.45 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724.00 ave 2724 max 2724 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: 18232.0 ave 18232 max 18232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18232 Ave neighs/atom = 140.24615 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 129 0 -507.53055 0 -507.53055 -3467.4291 1566.8406 891 0 -516.35486 0 -516.35486 -804.73425 1519.6296 Loop time of 2.71213 on 1 procs for 762 steps with 130 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 = -507.530553953167 -516.354400647143 -516.354857049604 Force two-norm initial, final = 95.871601 1.7395917 Force max component initial, final = 74.689809 1.3403055 Final line search alpha, max atom move = 0.0020126177 0.0026975226 Iterations, force evaluations = 762 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4725 | 2.4725 | 2.4725 | 0.0 | 91.16 Neigh | 0.013794 | 0.013794 | 0.013794 | 0.0 | 0.51 Comm | 0.055288 | 0.055288 | 0.055288 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1706 | | | 6.29 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2796.00 ave 2796 max 2796 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: 18472.0 ave 18472 max 18472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18472 Ave neighs/atom = 142.09231 Neighbor list builds = 5 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.550 | 4.550 | 4.550 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -516.35486 0 -516.35486 -804.73425 Loop time of 6.976e-06 on 1 procs for 0 steps with 130 atoms 200.7% 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 | | 6.976e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788.00 ave 2788 max 2788 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: 18340.0 ave 18340 max 18340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18340 Ave neighs/atom = 141.07692 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.550 | 4.550 | 4.550 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 -516.35486 -516.35486 4.9340508 76.827293 4.0088387 -804.73425 -804.73425 -1347.6386 -458.57807 -607.98609 2.361858 297.13432 Loop time of 7.297e-06 on 1 procs for 0 steps with 130 atoms 301.5% 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 | | 7.297e-06 | | |100.00 Nlocal: 130.000 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788.00 ave 2788 max 2788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9170.00 ave 9170 max 9170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18340.0 ave 18340 max 18340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18340 Ave neighs/atom = 141.07692 Neighbor list builds = 0 Dangerous builds = 0 130 -516.354857049604 eV 2.36185802515827 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04