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 -53.4875 0) to (53.4834 53.4875 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.63729 4.63729 4.06627 Created 694 atoms create_atoms CPU = 0.000210762 secs 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.63729 4.63729 4.06627 Created 694 atoms create_atoms CPU = 0.000101089 secs 694 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 = 18 35 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 24 atoms, new total = 1364 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 = 18 35 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) = 13.58 | 13.58 | 13.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4546.4193 0 -4546.4193 -10537.401 254 0 -4563.8211 0 -4563.8211 -15733.798 Loop time of 41.5749 on 1 procs for 254 steps with 1364 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 = -4546.41925272 -4563.8211199 -4563.8211199 Force two-norm initial, final = 7.97616 0.00708529 Force max component initial, final = 1.68237 0.00345787 Final line search alpha, max atom move = 0.5 0.00172893 Iterations, force evaluations = 254 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.497 | 41.497 | 41.497 | 0.0 | 99.81 Neigh | 0.026504 | 0.026504 | 0.026504 | 0.0 | 0.06 Comm | 0.037276 | 0.037276 | 0.037276 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01393 | | | 0.03 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15996 ave 15996 max 15996 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: 73596 ave 73596 max 73596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73596 Ave neighs/atom = 53.956 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 : 254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.6 | 13.6 | 13.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 254 0 -4563.8211 0 -4563.8211 -15733.798 23264.703 674 0 -4565.8054 0 -4565.8054 -3755.6253 22905.955 Loop time of 77.4185 on 1 procs for 420 steps with 1364 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 = -4563.8211199 -4565.8054195 -4565.8054195 Force two-norm initial, final = 286.692 0.00283881 Force max component initial, final = 251.719 0.00124977 Final line search alpha, max atom move = 0.000976562 1.22048e-06 Iterations, force evaluations = 420 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.17 | 77.17 | 77.17 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066382 | 0.066382 | 0.066382 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1822 | | | 0.24 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16059 ave 16059 max 16059 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: 73612 ave 73612 max 73612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73612 Ave neighs/atom = 53.9677 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 = 17 35 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) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4565.8054 0 -4565.8054 -3755.6253 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1364 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: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16129 ave 16129 max 16129 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: 73844 ave 73844 max 73844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73844 Ave neighs/atom = 54.1378 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) = 12.23 | 12.23 | 12.23 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 -4565.8054 -4565.8054 52.653157 106.97498 4.0666968 -3755.6253 -3755.6253 -0.061527883 -11266.727 -0.087425729 2.3328597 734.23166 Loop time of 0 on 1 procs for 0 steps with 1364 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 | | 0 | | | 0.00 Nlocal: 1364 ave 1364 max 1364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16129 ave 16129 max 16129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36922 ave 36922 max 36922 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73844 ave 73844 max 73844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73844 Ave neighs/atom = 54.1378 Neighbor list builds = 0 Dangerous builds = 0 1364 -4565.80541950151 eV 2.33285965030166 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:59