LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.06627 4.06627 4.06627 Created orthogonal box = (0 -52.0777 0) to (26.0368 52.0777 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7154 5.7154 4.06627 Created 330 atoms create_atoms CPU = 0.000197887 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7154 5.7154 4.06627 Created 330 atoms create_atoms CPU = 8.01086e-05 secs 330 atoms in group lower Displacing atoms ... Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 9 34 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 12 atoms, new total = 648 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 9 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.354 | 8.354 | 8.354 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2158.2804 0 -2158.2804 -9952.3383 139 0 -2169.0617 0 -2169.0617 -13945.522 Loop time of 13.1609 on 1 procs for 139 steps with 648 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2158.28036886 -2169.06174926 -2169.06174926 Force two-norm initial, final = 7.25044 0.00402227 Force max component initial, final = 1.87427 0.00113087 Final line search alpha, max atom move = 0.000488281 5.52184e-07 Iterations, force evaluations = 139 327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.141 | 13.141 | 13.141 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004636 | | | 0.04 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10440 ave 10440 max 10440 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: 34748 ave 34748 max 34748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34748 Ave neighs/atom = 53.6235 Neighbor list builds = 0 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 : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.366 | 8.366 | 8.366 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139 0 -2169.0617 0 -2169.0617 -13945.522 11027.223 365 0 -2169.6987 0 -2169.6987 -4366.2873 10885.338 Loop time of 19.964 on 1 procs for 226 steps with 648 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2169.06174926 -2169.69869723 -2169.69869723 Force two-norm initial, final = 112.549 0.0491898 Force max component initial, final = 98.7489 0.0461564 Final line search alpha, max atom move = 4.59912e-06 2.12279e-07 Iterations, force evaluations = 226 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.884 | 19.884 | 19.884 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05795 | | | 0.29 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10461 ave 10461 max 10461 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: 35096 ave 35096 max 35096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35096 Ave neighs/atom = 54.1605 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 9 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (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) = 7.875 | 7.875 | 7.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2169.6987 0 -2169.6987 -4366.2873 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10566 ave 10566 max 10566 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: 35180 ave 35180 max 35180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35180 Ave neighs/atom = 54.2901 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.875 | 7.875 | 7.875 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 -2169.6987 -2169.6987 25.705177 104.15544 4.0657377 -4366.2873 -4366.2873 6.7070654 -13104.929 -0.64011655 2.4744983 261.63847 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10566 ave 10566 max 10566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17590 ave 17590 max 17590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35180 ave 35180 max 35180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35180 Ave neighs/atom = 54.2901 Neighbor list builds = 0 Dangerous builds = 0 648 -2169.69869723138 eV 2.47449833471752 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33