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 -61.1335 0) to (61.1294 61.1335 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.32775 4.32775 4.06627 Created 906 atoms create_atoms CPU = 0.000235081 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.32775 4.32775 4.06627 Created 906 atoms create_atoms CPU = 0.000120163 secs 906 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 = 20 40 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 28 atoms, new total = 1784 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 = 20 40 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) = 14.5 | 14.5 | 14.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5952.8521 0 -5952.8521 -10064.256 172 0 -5975.6966 0 -5975.6966 -16149.705 Loop time of 44.5696 on 1 procs for 172 steps with 1784 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 = -5952.85212192 -5975.69659332 -5975.69659332 Force two-norm initial, final = 7.3622 0.00658983 Force max component initial, final = 1.04133 0.00319193 Final line search alpha, max atom move = 0.0625 0.000199495 Iterations, force evaluations = 172 419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.485 | 44.485 | 44.485 | 0.0 | 99.81 Neigh | 0.032486 | 0.032486 | 0.032486 | 0.0 | 0.07 Comm | 0.037742 | 0.037742 | 0.037742 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01389 | | | 0.03 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19546 ave 19546 max 19546 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: 96240 ave 96240 max 96240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96240 Ave neighs/atom = 53.9462 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.52 | 14.52 | 14.52 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172 0 -5975.6966 0 -5975.6966 -16149.705 30391.751 853 0 -5978.4632 0 -5978.4632 -4034.7267 29916.011 Loop time of 188.33 on 1 procs for 681 steps with 1784 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 = -5975.69659332 -5978.46319332 -5978.46319332 Force two-norm initial, final = 378.163 0.028488 Force max component initial, final = 336.814 0.0276715 Final line search alpha, max atom move = 6.42357e-06 1.7775e-07 Iterations, force evaluations = 681 1749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.73 | 187.73 | 187.73 | 0.0 | 99.68 Neigh | 0.032692 | 0.032692 | 0.032692 | 0.0 | 0.02 Comm | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4158 | | | 0.22 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19801 ave 19801 max 19801 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: 96888 ave 96888 max 96888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96888 Ave neighs/atom = 54.3094 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 = 20 40 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) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5978.4632 0 -5978.4632 -4034.7267 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19788 ave 19788 max 19788 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: 96896 ave 96896 max 96896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96896 Ave neighs/atom = 54.3139 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) = 13.16 | 13.16 | 13.16 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 -5978.4632 -5978.4632 60.120197 122.26699 4.0698093 -4034.7267 -4034.7267 0.12504608 -12102.822 -1.4832579 2.5470931 355.63177 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1784 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 | | 2.146e-06 | | |100.00 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19788 ave 19788 max 19788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48448 ave 48448 max 48448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96896 ave 96896 max 96896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96896 Ave neighs/atom = 54.3139 Neighbor list builds = 0 Dangerous builds = 0 1784 -5978.46319332084 eV 2.54709305214577 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:03:53