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 -56.6406 0) to (56.6366 56.6406 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25494 5.25494 4.06627 Created 778 atoms create_atoms CPU = 0.000236988 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25494 5.25494 4.06627 Created 778 atoms create_atoms CPU = 0.000131845 secs 778 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 = 19 37 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 = 1530 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 = 19 37 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) = 14.03 | 14.03 | 14.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5096.5103 0 -5096.5103 -10067.864 173 0 -5117.5017 0 -5117.5017 -15001.571 Loop time of 33.8477 on 1 procs for 173 steps with 1530 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5096.51025487 -5117.50165219 -5117.50165219 Force two-norm initial, final = 9.52138 0.00667521 Force max component initial, final = 1.68643 0.00282527 Final line search alpha, max atom move = 0.5 0.00141263 Iterations, force evaluations = 173 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.779 | 33.779 | 33.779 | 0.0 | 99.80 Neigh | 0.028178 | 0.028178 | 0.028178 | 0.0 | 0.08 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01087 | | | 0.03 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17433 ave 17433 max 17433 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: 82468 ave 82468 max 82468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82468 Ave neighs/atom = 53.9007 Neighbor list builds = 1 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 : 173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.03 | 14.03 | 14.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 173 0 -5117.5017 0 -5117.5017 -15001.571 26088.632 1076 0 -5119.362 0 -5119.362 -3783.0915 25705.38 Loop time of 167.028 on 1 procs for 903 steps with 1530 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 = -5117.50165219 -5119.3619605 -5119.3619605 Force two-norm initial, final = 301.472 0.0131094 Force max component initial, final = 256.794 0.00946381 Final line search alpha, max atom move = 6.89645e-05 6.52667e-07 Iterations, force evaluations = 903 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.48 | 166.48 | 166.48 | 0.0 | 99.67 Neigh | 0.027254 | 0.027254 | 0.027254 | 0.0 | 0.02 Comm | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3798 | | | 0.23 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17503 ave 17503 max 17503 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: 82708 ave 82708 max 82708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82708 Ave neighs/atom = 54.0575 Neighbor list builds = 1 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 = 19 37 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) = 12.69 | 12.69 | 12.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5119.362 0 -5119.362 -3783.0915 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17503 ave 17503 max 17503 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: 82676 ave 82676 max 82676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82676 Ave neighs/atom = 54.0366 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) = 12.69 | 12.69 | 12.69 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 -5119.362 -5119.362 55.861422 113.28129 4.0621306 -3783.0915 -3783.0915 0.36838547 -11350.232 0.58926402 2.2163853 957.88872 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17503 ave 17503 max 17503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41338 ave 41338 max 41338 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82676 ave 82676 max 82676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82676 Ave neighs/atom = 54.0366 Neighbor list builds = 0 Dangerous builds = 0 1530 -5119.36196050498 eV 2.21638532363448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:21