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 -47.5985 0) to (47.5945 47.5985 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.21107 5.21107 4.06627 Created 550 atoms create_atoms CPU = 0.000237942 secs 550 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.21107 5.21107 4.06627 Created 550 atoms create_atoms CPU = 9.48906e-05 secs 550 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 = 16 31 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 26 atoms, new total = 1074 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 = 16 31 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) = 8.901 | 8.901 | 8.901 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3572.3343 0 -3572.3343 -11361.34 308 0 -3589.8663 0 -3589.8663 -19323.964 Loop time of 42.2393 on 1 procs for 308 steps with 1074 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 = -3572.33430488 -3589.86626897 -3589.86626897 Force two-norm initial, final = 6.82022 0.00417191 Force max component initial, final = 1.37559 0.00179535 Final line search alpha, max atom move = 0.000488281 8.76636e-07 Iterations, force evaluations = 308 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.142 | 42.142 | 42.142 | 0.0 | 99.77 Neigh | 0.041522 | 0.041522 | 0.041522 | 0.0 | 0.10 Comm | 0.041342 | 0.041342 | 0.041342 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01434 | | | 0.03 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13818 ave 13818 max 13818 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: 57936 ave 57936 max 57936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57936 Ave neighs/atom = 53.9441 Neighbor list builds = 2 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 : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.309 | 9.309 | 9.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308 0 -3589.8663 0 -3589.8663 -19323.964 18423.666 1138 0 -3591.9407 0 -3591.9407 -4837.8019 18075.439 Loop time of 109.048 on 1 procs for 830 steps with 1074 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 = -3589.86626897 -3591.94065799 -3591.94065799 Force two-norm initial, final = 274.039 0.0916535 Force max component initial, final = 225.416 0.0689406 Final line search alpha, max atom move = 9.60724e-07 6.62329e-08 Iterations, force evaluations = 830 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.67 | 108.67 | 108.67 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2778 | | | 0.25 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14146 ave 14146 max 14146 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: 57820 ave 57820 max 57820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57820 Ave neighs/atom = 53.8361 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 = 16 31 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) = 8.817 | 8.817 | 8.817 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3591.9407 0 -3591.9407 -4837.8019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 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: 57972 ave 57972 max 57972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57972 Ave neighs/atom = 53.9777 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) = 8.817 | 8.817 | 8.817 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 -3591.9407 -3591.9407 46.818021 95.197055 4.0555736 -4837.8019 -4837.8019 -0.25947525 -14519.241 6.0947036 2.3494504 735.52779 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14230 ave 14230 max 14230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28986 ave 28986 max 28986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57972 ave 57972 max 57972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57972 Ave neighs/atom = 53.9777 Neighbor list builds = 0 Dangerous builds = 0 1074 -3591.94065798777 eV 2.34945044673186 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:31