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 -40.8696 0) to (40.8655 40.8696 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4507 4.4507 4.06627 Created 406 atoms create_atoms CPU = 0.000169039 secs 406 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4507 4.4507 4.06627 Created 406 atoms create_atoms CPU = 6.29425e-05 secs 406 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 = 14 27 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 16 atoms, new total = 796 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 = 14 27 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) = 8.403 | 8.403 | 8.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2648.4434 0 -2648.4434 -10648.158 136 0 -2661.2059 0 -2661.2059 -15659.595 Loop time of 17.9198 on 1 procs for 136 steps with 796 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 = -2648.44340248 -2661.20586221 -2661.20586221 Force two-norm initial, final = 7.93318 0.0126023 Force max component initial, final = 2.08636 0.00434425 Final line search alpha, max atom move = 0.00195312 8.48486e-06 Iterations, force evaluations = 136 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.896 | 17.896 | 17.896 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005874 | | | 0.03 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11027 ave 11027 max 11027 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: 42536 ave 42536 max 42536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42536 Ave neighs/atom = 53.4372 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.403 | 8.403 | 8.403 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -2661.2059 0 -2661.2059 -15659.595 13582.602 716 0 -2662.4104 0 -2662.4104 -3509.7461 13369.562 Loop time of 63.6144 on 1 procs for 580 steps with 796 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 = -2661.20586221 -2662.41043892 -2662.41043892 Force two-norm initial, final = 169.799 0.00515078 Force max component initial, final = 149.588 0.00402469 Final line search alpha, max atom move = 0.000244141 9.82591e-07 Iterations, force evaluations = 580 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.385 | 63.385 | 63.385 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063002 | 0.063002 | 0.063002 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1666 | | | 0.26 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11025 ave 11025 max 11025 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: 42964 ave 42964 max 42964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42964 Ave neighs/atom = 53.9749 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 = 13 27 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) = 7.906 | 7.906 | 7.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2662.4104 0 -2662.4104 -3509.7461 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11100 ave 11100 max 11100 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: 43104 ave 43104 max 43104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43104 Ave neighs/atom = 54.1508 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) = 7.906 | 7.906 | 7.906 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 -2662.4104 -2662.4104 40.215592 81.739133 4.0671734 -3509.7461 -3509.7461 0.074658927 -10529.795 0.48241662 2.3093139 465.49218 Loop time of 9.53674e-07 on 1 procs for 0 steps with 796 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: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11100 ave 11100 max 11100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43104 ave 43104 max 43104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43104 Ave neighs/atom = 54.1508 Neighbor list builds = 0 Dangerous builds = 0 796 -2662.41043891706 eV 2.30931389689937 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:21