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 -53.475802 0.0000000) to (43.659859 53.475802 8.8507796) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3827223 5.1274701 5.9005197 Created 1758 atoms create_atoms CPU = 0.001 seconds 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3827223 5.1274701 5.9005197 Created 1758 atoms create_atoms CPU = 0.001 seconds 1758 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 16 38 4 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 5.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 3464 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 16 38 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 5.250 | 5.250 | 5.250 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12146.187 0 -12146.187 2119.8894 62 0 -12215.162 0 -12215.162 -8822.3711 Loop time of 4.05745 on 1 procs for 62 steps with 3464 atoms 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12146.1873006711 -12215.1498382394 -12215.1619713735 Force two-norm initial, final = 70.176282 0.37680416 Force max component initial, final = 12.341874 0.090092427 Final line search alpha, max atom move = 1.0000000 0.090092427 Iterations, force evaluations = 62 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0335 | 4.0335 | 4.0335 | 0.0 | 99.41 Neigh | 0.0091193 | 0.0091193 | 0.0091193 | 0.0 | 0.22 Comm | 0.0059251 | 0.0059251 | 0.0059251 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008887 | | | 0.22 Nlocal: 3464.00 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7419.00 ave 7419 max 7419 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: 196720.0 ave 196720 max 196720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196720 Ave neighs/atom = 56.789838 Neighbor list builds = 1 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.633 | 5.633 | 5.633 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -12215.162 0 -12215.162 -8822.3711 41328.644 66 0 -12215.73 0 -12215.73 -1533.965 41111.292 Loop time of 0.244562 on 1 procs for 4 steps with 3464 atoms 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12215.1619713736 -12215.7266726218 -12215.7304504072 Force two-norm initial, final = 300.07895 0.46166241 Force max component initial, final = 224.46906 0.065881586 Final line search alpha, max atom move = 8.4378369e-05 5.5589808e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24258 | 0.24258 | 0.24258 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001658 | | | 0.68 Nlocal: 3464.00 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7526.00 ave 7526 max 7526 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: 194616.0 ave 194616 max 194616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194616 Ave neighs/atom = 56.182448 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 = 5.7 ghost atom cutoff = 5.7 binsize = 2.85, bins = 16 38 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.7 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) = 5.771 | 5.771 | 5.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12215.73 0 -12215.73 -1533.965 Loop time of 2.19978e-06 on 1 procs for 0 steps with 3464 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 3464.00 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 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: 215958.0 ave 215958 max 215958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215958 Ave neighs/atom = 62.343533 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) = 5.771 | 5.771 | 5.771 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 -12215.73 -12215.73 43.515697 106.9516 8.8333998 -1533.965 -1533.965 0.87419794 -4603.8878 1.1186502 2.2624431 1833.2124 Loop time of 2.50014e-06 on 1 procs for 0 steps with 3464 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 3464.00 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7555.00 ave 7555 max 7555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107979.0 ave 107979 max 107979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215958.0 ave 215958 max 215958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215958 Ave neighs/atom = 62.343533 Neighbor list builds = 0 Dangerous builds = 0 3464 -12215.7304504072 eV 2.2624431498655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04