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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -37.877699 0.0000000) to (46.386095 37.877699 8.8454813) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9036849 5.5089583 5.8969875 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9036849 5.5089583 5.8969875 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 29 4 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 50 atoms, new total = 2592 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 29 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.878 | 5.878 | 5.878 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10882.188 0 -10882.188 -7993.4863 61 0 -10953.154 0 -10953.154 -22632.938 Loop time of 9.03899 on 1 procs for 61 steps with 2592 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 = -10882.1875388363 -10953.1466462412 -10953.153750339 Force two-norm initial, final = 28.147098 0.42419652 Force max component initial, final = 3.1432158 0.10347319 Final line search alpha, max atom move = 1.0000000 0.10347319 Iterations, force evaluations = 61 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9916 | 8.9916 | 8.9916 | 0.0 | 99.48 Neigh | 0.017016 | 0.017016 | 0.017016 | 0.0 | 0.19 Comm | 0.0042711 | 0.0042711 | 0.0042711 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02612 | | | 0.29 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5577.00 ave 5577 max 5577 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: 139054.0 ave 139054 max 139054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139054 Ave neighs/atom = 53.647377 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.878 | 5.878 | 5.878 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -10953.154 0 -10953.154 -22632.938 31082.996 68 0 -10954.786 0 -10954.786 -7647.8274 30789.647 Loop time of 0.690091 on 1 procs for 7 steps with 2592 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10953.153750339 -10954.7841561057 -10954.7857693681 Force two-norm initial, final = 477.03107 0.60368754 Force max component initial, final = 366.34127 0.10832981 Final line search alpha, max atom move = 9.8304565e-05 1.0649315e-05 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68791 | 0.68791 | 0.68791 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001838 | | | 0.27 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5576.00 ave 5576 max 5576 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: 139152.0 ave 139152 max 139152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139152 Ave neighs/atom = 53.685185 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 18 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 6.016 | 6.016 | 6.016 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10954.786 0 -10954.786 -7647.8274 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2592 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5582.00 ave 5582 max 5582 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: 139308.0 ave 139308 max 139308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139308 Ave neighs/atom = 53.745370 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) = 6.016 | 6.016 | 6.016 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 -10954.786 -10954.786 46.216233 75.755399 8.7942047 -7647.8274 -7647.8274 -3.4540922 -22939.345 -0.68340149 2.2945615 934.59356 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2592 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5582.00 ave 5582 max 5582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69654.0 ave 69654 max 69654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139308.0 ave 139308 max 139308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139308 Ave neighs/atom = 53.745370 Neighbor list builds = 0 Dangerous builds = 0 2592 -10954.7857693681 eV 2.29456149546634 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10