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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -71.675963 0.0000000) to (43.890167 71.675963 8.8671528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0757336 5.1194531 5.9114352 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0757336 5.1194531 5.9114352 Created 2358 atoms create_atoms CPU = 0.002 seconds 2358 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 = 15 48 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 48 atoms, new total = 4668 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 = 15 48 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) = 6.283 | 6.283 | 6.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16438.598 0 -16438.598 -226.6608 23 0 -16478.885 0 -16478.885 -6076.1583 Loop time of 2.91836 on 1 procs for 23 steps with 4668 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 = -16438.5981554974 -16478.8692533634 -16478.8853437678 Force two-norm initial, final = 63.785352 0.38995579 Force max component initial, final = 12.984472 0.076866553 Final line search alpha, max atom move = 1.0000000 0.076866553 Iterations, force evaluations = 23 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.912 | 2.912 | 2.912 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027381 | 0.0027381 | 0.0027381 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003614 | | | 0.12 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10926.0 ave 10926 max 10926 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: 361092.0 ave 361092 max 361092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361092 Ave neighs/atom = 77.354756 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 : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -16478.885 0 -16478.885 -6076.1583 55789.82 26 0 -16479.239 0 -16479.239 -1007.7779 55589.906 Loop time of 0.38388 on 1 procs for 3 steps with 4668 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 = -16478.8853437678 -16479.238293746 -16479.2389233879 Force two-norm initial, final = 278.16034 0.45721844 Force max component initial, final = 197.68455 0.077605141 Final line search alpha, max atom move = 0.00018834697 1.4616693e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38189 | 0.38189 | 0.38189 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003672 | 0.0003672 | 0.0003672 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001622 | | | 0.42 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10930.0 ave 10930 max 10930 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: 361872.0 ave 361872 max 361872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361872 Ave neighs/atom = 77.521851 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 = 15 48 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) = 6.421 | 6.421 | 6.421 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16479.239 0 -16479.239 -1007.7779 Loop time of 2e-06 on 1 procs for 0 steps with 4668 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10960.0 ave 10960 max 10960 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: 361872.0 ave 361872 max 361872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361872 Ave neighs/atom = 77.521851 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) = 6.421 | 6.421 | 6.421 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 -16479.239 -16479.239 43.805103 143.35193 8.852536 -1007.7779 -1007.7779 -1.4619653 -3019.9497 -1.922051 2.2826117 1791.1319 Loop time of 2.1e-06 on 1 procs for 0 steps with 4668 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 4668.00 ave 4668 max 4668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10960.0 ave 10960 max 10960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180936.0 ave 180936 max 180936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361872.0 ave 361872 max 361872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361872 Ave neighs/atom = 77.521851 Neighbor list builds = 0 Dangerous builds = 0 4668 -16479.2389233879 eV 2.28261169677739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03