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 = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0.0000000 -81.146136 0.0000000) to (46.847407 81.146136 7.0096089) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2929352 6.4590717 7.0096089 Created 1610 atoms create_atoms CPU = 0.004 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2929352 6.4590717 7.0096089 Created 1610 atoms create_atoms CPU = 0.004 seconds 1610 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 46 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 7.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 3190 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 46 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 5.850 | 5.850 | 5.850 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10653.572 0 -10653.572 984.805 67 0 -10692.504 0 -10692.504 -3340.0175 Loop time of 9.44477 on 1 procs for 67 steps with 3190 atoms 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10653.5720936908 -10692.4942168352 -10692.503878837 Force two-norm initial, final = 27.935320 0.29871692 Force max component initial, final = 4.8230673 0.075567046 Final line search alpha, max atom move = 0.81796756 0.061811392 Iterations, force evaluations = 67 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3924 | 9.3924 | 9.3924 | 0.0 | 99.45 Neigh | 0.036536 | 0.036536 | 0.036536 | 0.0 | 0.39 Comm | 0.0078021 | 0.0078021 | 0.0078021 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008027 | | | 0.08 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10401.0 ave 10401 max 10401 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: 273072.0 ave 273072 max 273072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273072 Ave neighs/atom = 85.602508 Neighbor list builds = 2 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.851 | 5.851 | 5.851 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -10692.504 0 -10692.504 -3340.0175 53293.86 70 0 -10692.677 0 -10692.677 -704.57364 53113.629 Loop time of 0.498306 on 1 procs for 3 steps with 3190 atoms 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10692.503878837 -10692.6744719401 -10692.676687107 Force two-norm initial, final = 139.50013 0.32209510 Force max component initial, final = 108.58680 0.082250297 Final line search alpha, max atom move = 0.00014685055 1.2078501e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4966 | 0.4966 | 0.4966 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003266 | 0.0003266 | 0.0003266 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00138 | | | 0.28 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10390.0 ave 10390 max 10390 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: 273164.0 ave 273164 max 273164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273164 Ave neighs/atom = 85.631348 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 46 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 5.989 | 5.989 | 5.989 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10692.677 0 -10692.677 -704.57364 Loop time of 2.3e-06 on 1 procs for 0 steps with 3190 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: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10403.0 ave 10403 max 10403 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: 273248.0 ave 273248 max 273248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273248 Ave neighs/atom = 85.657680 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) = 5.989 | 5.989 | 5.989 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 -10692.677 -10692.677 46.796452 162.29227 6.9935102 -704.57364 -704.57364 -0.50224462 -2114.0949 0.87623436 2.4617363 1743.5593 Loop time of 2.3e-06 on 1 procs for 0 steps with 3190 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10403.0 ave 10403 max 10403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136624.0 ave 136624 max 136624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273248.0 ave 273248 max 273248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273248 Ave neighs/atom = 85.657680 Neighbor list builds = 0 Dangerous builds = 0 3190 -10692.676687107 eV 2.46173630950215 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10