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 -43.2291 0) to (43.225 43.2291 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.73784 5.73784 4.06627 Created 454 atoms create_atoms CPU = 0.00019598 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.73784 5.73784 4.06627 Created 454 atoms create_atoms CPU = 9.29832e-05 secs 454 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 28 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 20 atoms, new total = 888 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 28 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) = 8.808 | 8.808 | 8.808 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2952.2847 0 -2952.2847 -11113.549 163 0 -2965.7313 0 -2965.7313 -15475.664 Loop time of 25.9971 on 1 procs for 163 steps with 888 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 = -2952.28468289 -2965.73126309 -2965.73126309 Force two-norm initial, final = 8.3124 0.00472911 Force max component initial, final = 1.72759 0.00167975 Final line search alpha, max atom move = 0.000488281 8.20191e-07 Iterations, force evaluations = 163 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.945 | 25.945 | 25.945 | 0.0 | 99.80 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.07 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008254 | | | 0.03 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11859 ave 11859 max 11859 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: 47860 ave 47860 max 47860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47860 Ave neighs/atom = 53.8964 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 : 163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.82 | 8.82 | 8.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 163 0 -2965.7313 0 -2965.7313 -15475.664 15196.294 782 0 -2966.5547 0 -2966.5547 -5441.298 14991.505 Loop time of 70.6296 on 1 procs for 619 steps with 888 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 = -2965.73126309 -2966.55466795 -2966.55466795 Force two-norm initial, final = 158.268 0.00651777 Force max component initial, final = 127.439 0.00371008 Final line search alpha, max atom move = 0.000163856 6.0792e-07 Iterations, force evaluations = 619 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.379 | 70.379 | 70.379 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068864 | 0.068864 | 0.068864 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1816 | | | 0.26 Nlocal: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11859 ave 11859 max 11859 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: 47788 ave 47788 max 47788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47788 Ave neighs/atom = 53.8153 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 = 14 28 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) = 8.328 | 8.328 | 8.328 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2966.5547 0 -2966.5547 -5441.298 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11922 ave 11922 max 11922 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: 47932 ave 47932 max 47932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47932 Ave neighs/atom = 53.9775 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) = 8.328 | 8.328 | 8.328 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 -2966.5547 -2966.5547 42.738986 86.458203 4.0570917 -5441.298 -5441.298 -0.17316998 -16323.325 -0.39561028 2.2712978 786.56332 Loop time of 9.53674e-07 on 1 procs for 0 steps with 888 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: 888 ave 888 max 888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11922 ave 11922 max 11922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47932 ave 47932 max 47932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47932 Ave neighs/atom = 53.9775 Neighbor list builds = 0 Dangerous builds = 0 888 -2966.55466794724 eV 2.27129779056693 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:36