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 -72.405911 0.0000000) to (41.801488 72.405911 6.2546061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6151252 5.7633672 6.2546061 Created 1610 atoms create_atoms CPU = 0.017 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6151252 5.7633672 6.2546061 Created 1610 atoms create_atoms CPU = 0.002 seconds 1610 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 46 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 3190 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 14 46 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.852 | 5.852 | 5.852 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13451.553 0 -13451.553 -581.97544 258 0 -13512.949 0 -13512.949 -8303.2839 Loop time of 38.4421 on 1 procs for 258 steps with 3190 atoms 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13451.5526422061 -13512.9365955401 -13512.9494537211 Force two-norm initial, final = 41.553763 0.41057960 Force max component initial, final = 9.6979693 0.099926037 Final line search alpha, max atom move = 1.0000000 0.099926037 Iterations, force evaluations = 258 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.283 | 38.283 | 38.283 | 0.0 | 99.59 Neigh | 0.070739 | 0.070739 | 0.070739 | 0.0 | 0.18 Comm | 0.054595 | 0.054595 | 0.054595 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03367 | | | 0.09 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10539.0 ave 10539 max 10539 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: 280600.0 ave 280600 max 280600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280600 Ave neighs/atom = 87.962382 Neighbor list builds = 8 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 : 258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.853 | 5.853 | 5.853 Mbytes Step Temp E_pair E_mol TotEng Press Volume 258 0 -13512.949 0 -13512.949 -8303.2839 37861.318 271 0 -13516.618 0 -13516.618 3589.4412 37591.04 Loop time of 1.25766 on 1 procs for 13 steps with 3190 atoms 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13512.9494537211 -13516.6179560385 -13516.618184478 Force two-norm initial, final = 595.34001 1.4808939 Force max component initial, final = 595.33842 0.77747882 Final line search alpha, max atom move = 0.00031941451 0.00024833801 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008916 | 0.0008916 | 0.0008916 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004027 | | | 0.32 Nlocal: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10533.0 ave 10533 max 10533 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: 280788.0 ave 280788 max 280788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280788 Ave neighs/atom = 88.021317 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 46 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.990 | 5.990 | 5.990 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13516.618 0 -13516.618 3589.4412 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3190 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: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10529.0 ave 10529 max 10529 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: 281748.0 ave 281748 max 281748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281748 Ave neighs/atom = 88.322257 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) = 5.990 | 5.990 | 5.990 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 -13516.618 -13516.618 41.29618 144.81182 6.285943 3589.4412 3589.4412 32.736537 10712.625 22.962198 2.2570331 2296.8907 Loop time of 2.50002e-06 on 1 procs for 0 steps with 3190 atoms 200.0% 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: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10529.0 ave 10529 max 10529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140874.0 ave 140874 max 140874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281748.0 ave 281748 max 281748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281748 Ave neighs/atom = 88.322257 Neighbor list builds = 0 Dangerous builds = 0 3190 -13516.618184478 eV 2.25703309082059 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40