LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -57.8525 0) to (40.905 57.8525 5.72785) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.41647 5.10427 5.72785 Created 823 atoms create_atoms CPU = 0.000483036 secs 823 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.41647 5.10427 5.72785 Created 823 atoms create_atoms CPU = 0.000346184 secs 823 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 31 atoms, new total = 1615 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.541 | 5.541 | 5.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5759.4381 0 -5759.4381 -197.73357 61 0 -5773.6592 0 -5773.6592 -2015.1174 Loop time of 0.512562 on 1 procs for 61 steps with 1615 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 = -5759.43805847 -5773.65422428 -5773.65919487 Force two-norm initial, final = 11.2288 0.121469 Force max component initial, final = 1.69307 0.0337582 Final line search alpha, max atom move = 1 0.0337582 Iterations, force evaluations = 61 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48235 | 0.48235 | 0.48235 | 0.0 | 94.11 Neigh | 0.020725 | 0.020725 | 0.020725 | 0.0 | 4.04 Comm | 0.0056057 | 0.0056057 | 0.0056057 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003877 | | | 0.76 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 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: 225620 ave 225620 max 225620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225620 Ave neighs/atom = 139.703 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.541 | 5.541 | 5.541 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -5773.6592 0 -5773.6592 -2015.1174 27109.397 64 0 -5773.7134 0 -5773.7134 -456.25182 27054.045 Loop time of 0.0282271 on 1 procs for 3 steps with 1615 atoms 106.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5773.65919487 -5773.71143671 -5773.71338145 Force two-norm initial, final = 44.6006 0.153329 Force max component initial, final = 41.1309 0.0797055 Final line search alpha, max atom move = 0.000110323 8.79336e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027081 | 0.027081 | 0.027081 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008764 | | | 3.10 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 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: 225632 ave 225632 max 225632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225632 Ave neighs/atom = 139.71 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.678 | 5.678 | 5.678 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5773.7134 0 -5773.7134 -456.25182 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1615 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 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: 225666 ave 225666 max 225666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225666 Ave neighs/atom = 139.731 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) = 5.678 | 5.678 | 5.678 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 -5773.7134 -5773.7134 40.914941 115.70494 5.7147649 -456.25182 -456.25182 -0.50072065 -1372.9642 4.7094841 2.6086924 1003.0116 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1615 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8737 ave 8737 max 8737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112833 ave 112833 max 112833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225666 ave 225666 max 225666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225666 Ave neighs/atom = 139.731 Neighbor list builds = 0 Dangerous builds = 0 1615 -5773.71338145294 eV 2.60869236397025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00