LAMMPS (24 Jan 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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -46.2745 0) to (32.7184 46.2745 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.58608 6.20707 5.10976 Created 660 atoms create_atoms CPU = 0.00155687 secs 660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.58608 6.20707 5.10976 Created 660 atoms create_atoms CPU = 0.00136209 secs 660 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 18 1 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1296 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.346 | 6.346 | 6.346 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4465.9323 0 -4465.9323 1028.9482 64 0 -4508.8056 0 -4508.8056 -13147.978 Loop time of 2.15172 on 1 procs for 64 steps with 1296 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4465.93231291 -4508.8013021 -4508.80561902 Force two-norm initial, final = 27.9814 0.2524 Force max component initial, final = 5.20681 0.0267722 Final line search alpha, max atom move = 1 0.0267722 Iterations, force evaluations = 64 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1211 | 2.1211 | 2.1211 | 0.0 | 98.58 Neigh | 0.012388 | 0.012388 | 0.012388 | 0.0 | 0.58 Comm | 0.012318 | 0.012318 | 0.012318 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005942 | | | 0.28 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11724 ave 11724 max 11724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 497080 ave 497080 max 497080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497080 Ave neighs/atom = 383.549 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.728 | 6.728 | 6.728 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -4508.8056 0 -4508.8056 -13147.978 15472.663 75 0 -4509.8983 0 -4509.8983 -816.07976 15326.763 Loop time of 0.207844 on 1 procs for 11 steps with 1296 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 = -4508.80561902 -4509.8982129 -4509.89825011 Force two-norm initial, final = 231.331 0.595388 Force max component initial, final = 219.387 0.413724 Final line search alpha, max atom move = 0.000782144 0.000323592 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20313 | 0.20313 | 0.20313 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003596 | | | 1.73 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11784 ave 11784 max 11784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499192 ave 499192 max 499192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499192 Ave neighs/atom = 385.179 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.866 | 6.866 | 6.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4509.8983 0 -4509.8983 -816.07976 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1296 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11864 ave 11864 max 11864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 505280 ave 505280 max 505280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505280 Ave neighs/atom = 389.877 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) = 6.866 | 6.866 | 6.866 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 -4509.8983 -4509.8983 32.391566 92.548972 5.1126597 -816.07976 -816.07976 -42.816398 -2400.2197 -5.2032432 2.3712451 951.61671 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1296 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11864 ave 11864 max 11864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252640 ave 252640 max 252640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 505280 ave 505280 max 505280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505280 Ave neighs/atom = 389.877 Neighbor list builds = 0 Dangerous builds = 0 1296 -4509.89825011395 eV 2.37124507429873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02