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 -80.1003 0) to (40.0481 80.1003 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.36727 5.36727 4.06627 Created 778 atoms create_atoms CPU = 0.00027895 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.36727 5.36727 4.06627 Created 778 atoms create_atoms CPU = 0.000145912 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 = 13 52 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 14 atoms, new total = 1542 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 = 13 52 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) = 14.09 | 14.09 | 14.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5149.3265 0 -5149.3265 -8496.4607 435 0 -5165.4782 0 -5165.4782 -10153.843 Loop time of 80.0004 on 1 procs for 435 steps with 1542 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 = -5149.32649179 -5165.47824495 -5165.47824495 Force two-norm initial, final = 11.5585 8.55543e-08 Force max component initial, final = 2.34827 4.69077e-09 Final line search alpha, max atom move = 1 4.69077e-09 Iterations, force evaluations = 435 859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.87 | 79.87 | 79.87 | 0.0 | 99.84 Neigh | 0.030356 | 0.030356 | 0.030356 | 0.0 | 0.04 Comm | 0.073707 | 0.073707 | 0.073707 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02651 | | | 0.03 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18835 ave 18835 max 18835 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: 83264 ave 83264 max 83264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83264 Ave neighs/atom = 53.9974 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 : 435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.09 | 14.09 | 14.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 435 0 -5165.4782 0 -5165.4782 -10153.843 26088.083 695 0 -5166.5359 0 -5166.5359 -2823.4792 25832.673 Loop time of 50.5469 on 1 procs for 260 steps with 1542 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 = -5165.47824495 -5166.53586929 -5166.53586929 Force two-norm initial, final = 209.166 0.0771175 Force max component initial, final = 195.018 0.0475442 Final line search alpha, max atom move = 1.52328e-06 7.2423e-08 Iterations, force evaluations = 260 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.383 | 50.383 | 50.383 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044269 | 0.044269 | 0.044269 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1196 | | | 0.24 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18877 ave 18877 max 18877 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: 83288 ave 83288 max 83288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83288 Ave neighs/atom = 54.013 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 52 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) = 12.74 | 12.74 | 12.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5166.5359 0 -5166.5359 -2823.4792 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1542 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 | | 1.192e-06 | | |100.00 Nlocal: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18982 ave 18982 max 18982 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: 83412 ave 83412 max 83412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83412 Ave neighs/atom = 54.0934 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) = 12.74 | 12.74 | 12.74 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 -5166.5359 -5166.5359 39.59406 160.20056 4.072633 -2823.4792 -2823.4792 2.6251253 -8470.1095 -2.9533707 2.2268867 632.04336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1542 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: 1542 ave 1542 max 1542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18982 ave 18982 max 18982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41706 ave 41706 max 41706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83412 ave 83412 max 83412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83412 Ave neighs/atom = 54.0934 Neighbor list builds = 0 Dangerous builds = 0 1542 -5166.53586928788 eV 2.22688669927833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:11