LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -72.450367 0.0000000) to (41.827152 72.450367 6.2584463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6185727 5.7669057 6.2584463 Created 1609 atoms create_atoms CPU = 0.002 seconds 1609 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6185727 5.7669057 6.2584463 Created 1609 atoms create_atoms CPU = 0.001 seconds 1609 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 ghost atom cutoff = 6 binsize = 3, bins = 14 49 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 3191 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 49 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.777 | 5.777 | 5.777 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11221.306 0 -11221.306 1908.1198 40 0 -11262.421 0 -11262.421 -5770.0687 Loop time of 1.92169 on 1 procs for 40 steps with 3191 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11221.3060826874 -11262.4117339608 -11262.4206093617 Force two-norm initial, final = 53.847111 0.27697849 Force max component initial, final = 10.587128 0.099825413 Final line search alpha, max atom move = 0.49758284 0.049671413 Iterations, force evaluations = 40 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9129 | 1.9129 | 1.9129 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038677 | 0.0038677 | 0.0038677 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004878 | | | 0.25 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8637.00 ave 8637 max 8637 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: 246806.0 ave 246806 max 246806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246806 Ave neighs/atom = 77.344406 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.784 | 5.784 | 5.784 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -11262.421 0 -11262.421 -5770.0687 37931.098 43 0 -11262.577 0 -11262.577 -1834.0696 37824.361 Loop time of 0.154569 on 1 procs for 3 steps with 3191 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 = -11262.4206093616 -11262.5771687485 -11262.5772892591 Force two-norm initial, final = 155.18773 0.31215889 Force max component initial, final = 120.10017 0.10304878 Final line search alpha, max atom move = 0.00044292014 4.5642381e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15297 | 0.15297 | 0.15297 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002986 | 0.0002986 | 0.0002986 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001303 | | | 0.84 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8663.00 ave 8663 max 8663 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: 247270.0 ave 247270 max 247270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247270 Ave neighs/atom = 77.489815 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 ghost atom cutoff = 6 binsize = 3, bins = 14 49 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.921 | 5.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11262.577 0 -11262.577 -1834.0696 Loop time of 1.90001e-06 on 1 procs for 0 steps with 3191 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664.00 ave 8664 max 8664 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: 247298.0 ave 247298 max 247298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247298 Ave neighs/atom = 77.498590 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.921 | 5.921 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 -11262.577 -11262.577 41.777614 144.90073 6.2482353 -1834.0696 -1834.0696 -4.3598039 -5495.4459 -2.4030499 2.2700605 1049.3031 Loop time of 2.40002e-06 on 1 procs for 0 steps with 3191 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8664.00 ave 8664 max 8664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123649.0 ave 123649 max 123649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 247298.0 ave 247298 max 247298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247298 Ave neighs/atom = 77.498590 Neighbor list builds = 0 Dangerous builds = 0 3191 -11262.5772892591 eV 2.27006053387884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02