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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -37.554291 0.0000000) to (26.552339 37.554291 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9005197 4.8676804 5.1100000 Created 439 atoms create_atoms CPU = 0.001 seconds 439 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9005197 4.8676804 5.1100000 Created 439 atoms create_atoms CPU = 0.001 seconds 439 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 863 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2992.5655 0 -2992.5655 22248.839 34 0 -3041.4393 0 -3041.4393 6077.0788 Loop time of 1.29848 on 1 procs for 34 steps with 863 atoms 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2992.56553062071 -3041.43759707713 -3041.43928166688 Force two-norm initial, final = 56.726456 0.11229861 Force max component initial, final = 8.9027816 0.032982707 Final line search alpha, max atom move = 1.0000000 0.032982707 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2942 | 1.2942 | 1.2942 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027398 | 0.0027398 | 0.0027398 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001517 | | | 0.12 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 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: 114510.0 ave 114510 max 114510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114510 Ave neighs/atom = 132.68830 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -3041.4393 0 -3041.4393 6077.0788 10190.917 37 0 -3041.5178 0 -3041.5178 491.38285 10231.062 Loop time of 0.112392 on 1 procs for 3 steps with 863 atoms 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3041.43928166688 -3041.51518120236 -3041.51778133023 Force two-norm initial, final = 55.145273 2.0716618 Force max component initial, final = 45.808482 1.9887769 Final line search alpha, max atom move = 0.00010879852 0.00021637598 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11177 | 0.11177 | 0.11177 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001455 | 0.0001455 | 0.0001455 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004735 | | | 0.42 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997.00 ave 4997 max 4997 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: 113764.0 ave 113764 max 113764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113764 Ave neighs/atom = 131.82387 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 ghost atom cutoff = 7 binsize = 3.5, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.103 | 5.103 | 5.103 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3041.5178 0 -3041.5178 491.38285 Loop time of 2.20002e-06 on 1 procs for 0 steps with 863 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: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997.00 ave 4997 max 4997 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: 113668.0 ave 113668 max 113668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113668 Ave neighs/atom = 131.71263 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) = 5.103 | 5.103 | 5.103 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 -3041.5178 -3041.5178 26.619308 75.108582 5.1172237 491.38285 491.38285 88.219927 1697.8098 -311.88119 2.3729233 465.77011 Loop time of 2.29996e-06 on 1 procs for 0 steps with 863 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: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4997.00 ave 4997 max 4997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56834.0 ave 56834 max 56834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113668.0 ave 113668 max 113668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113668 Ave neighs/atom = 131.71263 Neighbor list builds = 0 Dangerous builds = 0 863 -3041.51778133023 eV 2.37292325812074 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01