LAMMPS (24 Jan 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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -43.5914 0) to (53.3839 43.5914 8.83617) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.11901 5.37384 5.89078 Created 1757 atoms create_atoms CPU = 0.00132298 secs 1757 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.11901 5.37384 5.89078 Created 1757 atoms create_atoms CPU = 0.00108886 secs 1757 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 64 atoms, new total = 3450 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11960.965 0 -11960.965 3078.8307 120 0 -12130.147 0 -12130.147 -16185.23 Loop time of 16.0308 on 1 procs for 120 steps with 3450 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 = -11960.9653637 -12130.135851 -12130.1474355 Force two-norm initial, final = 69.3761 0.413702 Force max component initial, final = 9.24766 0.0669882 Final line search alpha, max atom move = 0.608287 0.040748 Iterations, force evaluations = 120 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 98.17 Neigh | 0.22697 | 0.22697 | 0.22697 | 0.0 | 1.42 Comm | 0.042054 | 0.042054 | 0.042054 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02505 | | | 0.16 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20598 ave 20598 max 20598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.15593e+06 ave 2.15593e+06 max 2.15593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2155928 Ave neighs/atom = 624.907 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.34 | 17.34 | 17.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -12130.147 0 -12130.147 -16185.23 41124.996 130 0 -12133.494 0 -12133.494 -203.07131 40636.829 Loop time of 0.838205 on 1 procs for 10 steps with 3450 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 = -12130.1474355 -12133.4872592 -12133.4943406 Force two-norm initial, final = 696.981 1.14144 Force max component initial, final = 616.977 0.588304 Final line search alpha, max atom move = 5.21803e-05 3.06979e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82947 | 0.82947 | 0.82947 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006756 | | | 0.81 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20610 ave 20610 max 20610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.15683e+06 ave 2.15683e+06 max 2.15683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2156826 Ave neighs/atom = 625.167 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 9 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 17.24 | 17.24 | 17.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12133.494 0 -12133.494 -203.07131 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3450 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20640 ave 20640 max 20640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.18422e+06 ave 2.18422e+06 max 2.18422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2184222 Ave neighs/atom = 633.108 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) = 17.24 | 17.24 | 17.24 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 -12133.494 -12133.494 52.882627 87.182832 8.8140562 -203.07131 -203.07131 -20.730182 -565.34689 -23.136846 2.2998241 1859.3551 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3450 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 3450 ave 3450 max 3450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20640 ave 20640 max 20640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.09211e+06 ave 1.09211e+06 max 1.09211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.18422e+06 ave 2.18422e+06 max 2.18422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2184222 Ave neighs/atom = 633.108 Neighbor list builds = 0 Dangerous builds = 0 3450 -12133.4943406462 eV 2.29982413129969 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17