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 -65.5707 0) to (32.7833 65.5707 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53923 4.53923 4.06627 Created 522 atoms create_atoms CPU = 0.000188112 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53923 4.53923 4.06627 Created 522 atoms create_atoms CPU = 8.01086e-05 secs 522 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 = 11 43 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 12 atoms, new total = 1032 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 = 11 43 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) = 9.305 | 9.305 | 9.305 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3446.7928 0 -3446.7928 -8838.1214 308 0 -3456.6499 0 -3456.6499 -10705.523 Loop time of 38.2516 on 1 procs for 308 steps with 1032 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 = -3446.79277473 -3456.64987588 -3456.64987588 Force two-norm initial, final = 6.87493 2.71951e-07 Force max component initial, final = 1.62929 1.63384e-08 Final line search alpha, max atom move = 1 1.63384e-08 Iterations, force evaluations = 308 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.177 | 38.177 | 38.177 | 0.0 | 99.80 Neigh | 0.023052 | 0.023052 | 0.023052 | 0.0 | 0.06 Comm | 0.038818 | 0.038818 | 0.038818 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01319 | | | 0.03 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14221 ave 14221 max 14221 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: 55744 ave 55744 max 55744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55744 Ave neighs/atom = 54.0155 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 : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.316 | 9.316 | 9.316 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308 0 -3456.6499 0 -3456.6499 -10705.523 17481.902 1308 0 -3457.5658 0 -3457.5658 -2430.3938 17291.432 Loop time of 124.859 on 1 procs for 1000 steps with 1032 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 = -3456.64987588 -3457.56582893 -3457.56582893 Force two-norm initial, final = 155.607 0.00754914 Force max component initial, final = 146.231 0.00420414 Final line search alpha, max atom move = 0.142911 0.000600818 Iterations, force evaluations = 1000 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.41 | 124.41 | 124.41 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.10 Output | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3281 | | | 0.26 Nlocal: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14221 ave 14221 max 14221 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: 55648 ave 55648 max 55648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55648 Ave neighs/atom = 53.9225 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 = 11 43 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) = 8.825 | 8.825 | 8.825 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3457.5658 0 -3457.5658 -2430.3938 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14312 ave 14312 max 14312 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: 55736 ave 55736 max 55736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55736 Ave neighs/atom = 54.0078 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) = 8.825 | 8.825 | 8.825 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 -3457.5658 -3457.5658 32.354273 131.14138 4.0753 -2430.3938 -2430.3938 0.38444631 -7291.889 0.32304231 2.3166778 484.26328 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1032 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: 1032 ave 1032 max 1032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27868 ave 27868 max 27868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55736 ave 55736 max 55736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55736 Ave neighs/atom = 54.0078 Neighbor list builds = 0 Dangerous builds = 0 1032 -3457.56582893345 eV 2.31667780696448 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:43