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 = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -44.601242 0.0000000) to (31.534887 44.601242 5.9070255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.1921672 7.0416418 5.9070255 Created 458 atoms create_atoms CPU = 0.001 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.1921672 7.0416418 5.9070255 Created 458 atoms create_atoms CPU = 0.001 seconds 458 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 28 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 904 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6593.5828 0 -6593.5828 5103.8928 580 0 -6700.1319 0 -6700.1319 -27844.166 Loop time of 14.6528 on 1 procs for 580 steps with 904 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6593.5827757296 -6700.12524790792 -6700.13192913261 Force two-norm initial, final = 49.961821 0.29400204 Force max component initial, final = 14.172856 0.033386161 Final line search alpha, max atom move = 1.0000000 0.033386161 Iterations, force evaluations = 580 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.559 | 14.559 | 14.559 | 0.0 | 99.36 Neigh | 0.038142 | 0.038142 | 0.038142 | 0.0 | 0.26 Comm | 0.030295 | 0.030295 | 0.030295 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02581 | | | 0.18 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3896.00 ave 3896 max 3896 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: 54576.0 ave 54576 max 54576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54576 Ave neighs/atom = 60.371681 Neighbor list builds = 20 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 : 580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press Volume 580 0 -6700.1319 0 -6700.1319 -27844.166 16616.405 608 0 -6712.2837 0 -6712.2837 -457.98413 16361.562 Loop time of 0.35233 on 1 procs for 28 steps with 904 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 = -6700.13192913261 -6712.27994263744 -6712.28370310177 Force two-norm initial, final = 819.22999 1.6337343 Force max component initial, final = 811.05435 0.52063584 Final line search alpha, max atom move = 9.2812130e-05 4.8321321e-05 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34878 | 0.34878 | 0.34878 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006763 | 0.0006763 | 0.0006763 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002875 | | | 0.82 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3893.00 ave 3893 max 3893 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: 54540.0 ave 54540 max 54540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54540 Ave neighs/atom = 60.331858 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.695 | 4.695 | 4.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6712.2837 0 -6712.2837 -457.98413 Loop time of 2.00002e-06 on 1 procs for 0 steps with 904 atoms 100.0% 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: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3939.00 ave 3939 max 3939 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: 55782.0 ave 55782 max 55782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55782 Ave neighs/atom = 61.705752 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) = 4.695 | 4.695 | 4.695 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 -6712.2837 -6712.2837 31.920829 89.202483 5.7461062 -457.98413 -457.98413 -51.606279 -1282.4282 -39.917943 2.6953957 2245.6714 Loop time of 2.50002e-06 on 1 procs for 0 steps with 904 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 904.000 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3939.00 ave 3939 max 3939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891.0 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55782.0 ave 55782 max 55782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55782 Ave neighs/atom = 61.705752 Neighbor list builds = 0 Dangerous builds = 0 904 -6712.28370310177 eV 2.69539565257148 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15