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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -42.811443 0.0000000) to (15.134870 42.811443 5.0449566) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0449566 5.9455383 5.0449566 Created 292 atoms create_atoms CPU = 0.001 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0449566 5.9455383 5.0449566 Created 292 atoms create_atoms CPU = 0.000 seconds 292 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 31 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 575 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.495 | 4.495 | 4.495 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2341.1421 0 -2341.1421 51394.484 52 0 -2419.4434 0 -2419.4434 42188.506 Loop time of 0.786843 on 1 procs for 52 steps with 575 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2341.14213945589 -2419.44158991173 -2419.44340687126 Force two-norm initial, final = 89.574821 0.76322880 Force max component initial, final = 19.119900 0.21605505 Final line search alpha, max atom move = 0.47933202 0.10356210 Iterations, force evaluations = 52 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.782 | 0.782 | 0.782 | 0.0 | 99.38 Neigh | 0.0013186 | 0.0013186 | 0.0013186 | 0.0 | 0.17 Comm | 0.0018175 | 0.0018175 | 0.0018175 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001707 | | | 0.22 Nlocal: 575.000 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2779.00 ave 2779 max 2779 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: 33384.0 ave 33384 max 33384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33384 Ave neighs/atom = 58.059130 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.495 | 4.495 | 4.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -2419.4434 0 -2419.4434 42188.506 6537.715 86 0 -2422.2194 0 -2422.2194 1378.0587 6715.9939 Loop time of 0.28327 on 1 procs for 34 steps with 575 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 = -2419.44340687126 -2422.21703269393 -2422.21944308861 Force two-norm initial, final = 224.23854 2.3464502 Force max component initial, final = 162.25117 0.90504162 Final line search alpha, max atom move = 0.00023206923 0.00021003231 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2802 | 0.2802 | 0.2802 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005864 | 0.0005864 | 0.0005864 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002479 | | | 0.88 Nlocal: 575.000 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2785.00 ave 2785 max 2785 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: 33134.0 ave 33134 max 33134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33134 Ave neighs/atom = 57.624348 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 6 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.633 | 4.633 | 4.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2422.2194 0 -2422.2194 1378.0587 Loop time of 2.30002e-06 on 1 procs for 0 steps with 575 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 575.000 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2761.00 ave 2761 max 2761 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: 33474.0 ave 33474 max 33474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33474 Ave neighs/atom = 58.215652 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) = 4.633 | 4.633 | 4.633 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 -2422.2194 -2422.2194 15.646159 85.622887 5.0131729 1378.0587 1378.0587 -223.20179 4274.0879 83.290062 2.2749451 496.73502 Loop time of 2.60002e-06 on 1 procs for 0 steps with 575 atoms 153.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 575.000 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2761.00 ave 2761 max 2761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16737.0 ave 16737 max 16737 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33474.0 ave 33474 max 33474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33474 Ave neighs/atom = 58.215652 Neighbor list builds = 0 Dangerous builds = 0 575 -2422.21944308861 eV 2.27494512221144 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01