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 -69.1306 0) to (69.1266 69.1306 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.50142 5.50142 4.06627 Created 1158 atoms create_atoms CPU = 0.000301123 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50142 5.50142 4.06627 Created 1158 atoms create_atoms CPU = 0.000201941 secs 1158 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 = 23 45 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 34 atoms, new total = 2282 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 = 23 45 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) = 15.51 | 15.51 | 15.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7611.429 0 -7611.429 -9698.3363 162 0 -7638.0768 0 -7638.0768 -14528.434 Loop time of 48.5145 on 1 procs for 162 steps with 2282 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 = -7611.42898876 -7638.07684103 -7638.07684103 Force two-norm initial, final = 9.9109 0.0068654 Force max component initial, final = 1.58947 0.00259011 Final line search alpha, max atom move = 0.25 0.000647527 Iterations, force evaluations = 162 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.385 | 48.385 | 48.385 | 0.0 | 99.73 Neigh | 0.07466 | 0.07466 | 0.07466 | 0.0 | 0.15 Comm | 0.039748 | 0.039748 | 0.039748 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01524 | | | 0.03 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23569 ave 23569 max 23569 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: 123228 ave 123228 max 123228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123228 Ave neighs/atom = 54 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.53 | 15.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162 0 -7638.0768 0 -7638.0768 -14528.434 38863.488 1162 0 -7640.4118 0 -7640.4118 -4321.2159 38345.501 Loop time of 270.413 on 1 procs for 1000 steps with 2282 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7638.07684103 -7640.41184243 -7640.41184517 Force two-norm initial, final = 413.995 0.121969 Force max component initial, final = 355.919 0.0574136 Final line search alpha, max atom move = 0.00707263 0.000406065 Iterations, force evaluations = 1000 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.63 | 269.63 | 269.63 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20673 | 0.20673 | 0.20673 | 0.0 | 0.08 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5769 | | | 0.21 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23562 ave 23562 max 23562 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: 123180 ave 123180 max 123180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123180 Ave neighs/atom = 53.979 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 = 23 45 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) = 14.16 | 14.16 | 14.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7640.4118 0 -7640.4118 -4321.2159 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23639 ave 23639 max 23639 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: 123376 ave 123376 max 123376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123376 Ave neighs/atom = 54.0649 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) = 14.16 | 14.16 | 14.16 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 -7640.4118 -7640.4118 68.260424 138.26129 4.0629814 -4321.2159 -4321.2159 -1.0479436 -12960.203 -2.3969527 2.4229341 1168.3725 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 23639 ave 23639 max 23639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61688 ave 61688 max 61688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123376 ave 123376 max 123376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123376 Ave neighs/atom = 54.0649 Neighbor list builds = 0 Dangerous builds = 0 2282 -7640.41184516754 eV 2.42293413056062 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:05:19