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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -67.371712 0.0000000) to (38.895043 67.371712 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7386129 5.1538507 6.0992294 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7386129 5.1538507 6.0992294 Created 1466 atoms create_atoms CPU = 0.001 seconds 1466 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 = 13 45 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 28 atoms, new total = 2904 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 = 13 45 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) = 5.711 | 5.711 | 5.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12826.877 0 -12826.877 3916.854 89 0 -12876.552 0 -12876.552 -6193.6308 Loop time of 7.97889 on 1 procs for 89 steps with 2904 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 = -12826.876549134 -12876.5397543883 -12876.5516588119 Force two-norm initial, final = 68.967182 0.43735048 Force max component initial, final = 12.873857 0.095494729 Final line search alpha, max atom move = 1.0000000 0.095494729 Iterations, force evaluations = 89 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9509 | 7.9509 | 7.9509 | 0.0 | 99.65 Neigh | 0.0083049 | 0.0083049 | 0.0083049 | 0.0 | 0.10 Comm | 0.0093939 | 0.0093939 | 0.0093939 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01031 | | | 0.13 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8275.00 ave 8275 max 8275 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: 225812.0 ave 225812 max 225812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225812 Ave neighs/atom = 77.758953 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.728 | 5.728 | 5.728 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -12876.552 0 -12876.552 -6193.6308 31965.155 91 0 -12876.654 0 -12876.654 -2242.4432 31896.651 Loop time of 0.197072 on 1 procs for 2 steps with 2904 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 = -12876.5516588119 -12876.6466947112 -12876.6543152176 Force two-norm initial, final = 130.69543 8.9553812 Force max component initial, final = 111.02141 8.8245885 Final line search alpha, max atom move = 3.0454368e-05 0.00026874726 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19606 | 0.19606 | 0.19606 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002114 | 0.0002114 | 0.0002114 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008052 | | | 0.41 Nlocal: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9490.00 ave 9490 max 9490 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: 225692.0 ave 225692 max 225692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225692 Ave neighs/atom = 77.717631 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 = 13 45 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) = 5.866 | 5.866 | 5.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12876.654 0 -12876.654 -2242.4432 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2904 atoms 200.0% 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: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9493.00 ave 9493 max 9493 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: 225720.0 ave 225720 max 225720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225720 Ave neighs/atom = 77.727273 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) = 5.866 | 5.866 | 5.866 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 -12876.654 -12876.654 38.838585 134.74342 6.0950057 -2242.4432 -2242.4432 -73.20712 -7097.0768 442.95425 2.2500623 1094.6729 Loop time of 2.2999e-06 on 1 procs for 0 steps with 2904 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: 2904.00 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9493.00 ave 9493 max 9493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112860.0 ave 112860 max 112860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225720.0 ave 225720 max 225720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225720 Ave neighs/atom = 77.727273 Neighbor list builds = 0 Dangerous builds = 0 2904 -12876.6543152176 eV 2.25006228072588 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08