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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -42.730705 0.0000000) to (52.329789 42.730705 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9805473 5.4934835 5.8968992 Created 1687 atoms create_atoms CPU = 0.001 seconds 1687 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9805473 5.4934835 5.8968992 Created 1687 atoms create_atoms CPU = 0.001 seconds 1687 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 74 atoms, new total = 3300 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.504 | 6.504 | 6.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13848.372 0 -13848.372 -3745.1928 378 0 -13986.479 0 -13986.479 -24932.188 Loop time of 71.1821 on 1 procs for 378 steps with 3300 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13848.3721841428 -13986.4653707676 -13986.4788162599 Force two-norm initial, final = 51.665986 0.36448786 Force max component initial, final = 5.4906241 0.083569076 Final line search alpha, max atom move = 0.44663988 0.037325282 Iterations, force evaluations = 378 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.943 | 70.943 | 70.943 | 0.0 | 99.66 Neigh | 0.14579 | 0.14579 | 0.14579 | 0.0 | 0.20 Comm | 0.043838 | 0.043838 | 0.043838 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04978 | | | 0.07 Nlocal: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8900.00 ave 8900 max 8900 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: 378228.0 ave 378228 max 378228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378228 Ave neighs/atom = 114.61455 Neighbor list builds = 12 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.504 | 6.504 | 6.504 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -13986.479 0 -13986.479 -24932.188 39557.971 398 0 -13995.839 0 -13995.839 -3366.7164 39040.255 Loop time of 2.19391 on 1 procs for 20 steps with 3300 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 = -13986.4788162598 -13995.8365011982 -13995.8388955847 Force two-norm initial, final = 1068.3713 21.272900 Force max component initial, final = 1046.8510 15.953875 Final line search alpha, max atom move = 0.015106051 0.24100005 Iterations, force evaluations = 20 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1869 | 2.1869 | 2.1869 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00589 | | | 0.27 Nlocal: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8873.00 ave 8873 max 8873 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: 378472.0 ave 378472 max 378472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378472 Ave neighs/atom = 114.68848 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.259 | 6.259 | 6.259 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13995.839 0 -13995.839 -3366.7164 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3300 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: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8887.00 ave 8887 max 8887 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: 380752.0 ave 380752 max 380752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380752 Ave neighs/atom = 115.37939 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) = 6.259 | 6.259 | 6.259 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 -13995.839 -13995.839 51.370042 85.46141 8.8926802 -3366.7164 -3366.7164 -642.72445 -8879.6331 -577.79169 2.312568 14561.52 Loop time of 2.50002e-06 on 1 procs for 0 steps with 3300 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: 3300.00 ave 3300 max 3300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8887.00 ave 8887 max 8887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 190376.0 ave 190376 max 190376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 380752.0 ave 380752 max 380752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 380752 Ave neighs/atom = 115.37939 Neighbor list builds = 0 Dangerous builds = 0 3300 -13995.8388955847 eV 2.31256802758914 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:13