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 -61.5379 0) to (61.5338 61.5379 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.56801 4.56801 4.06627 Created 917 atoms create_atoms CPU = 0.000245094 secs 917 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.56801 4.56801 4.06627 Created 917 atoms create_atoms CPU = 0.000131845 secs 917 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 25 atoms, new total = 1809 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) = 14.51 | 14.51 | 14.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6036.159 0 -6036.159 -9812.8073 279 0 -6055.1768 0 -6055.1768 -14442.62 Loop time of 58.5329 on 1 procs for 279 steps with 1809 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 = -6036.15899827 -6055.17676299 -6055.17676299 Force two-norm initial, final = 8.24148 3.06507e-06 Force max component initial, final = 1.4289 1.49929e-07 Final line search alpha, max atom move = 1 1.49929e-07 Iterations, force evaluations = 279 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.43 | 58.43 | 58.43 | 0.0 | 99.83 Neigh | 0.033456 | 0.033456 | 0.033456 | 0.0 | 0.06 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.019 | | | 0.03 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19744 ave 19744 max 19744 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: 97666 ave 97666 max 97666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97666 Ave neighs/atom = 53.9889 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -6055.1768 0 -6055.1768 -14442.62 30795.168 764 0 -6057.5414 0 -6057.5414 -3459.3599 30357.983 Loop time of 107.564 on 1 procs for 485 steps with 1809 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 = -6055.17676299 -6057.54139504 -6057.54139504 Force two-norm initial, final = 352.275 0.131793 Force max component initial, final = 316.689 0.114074 Final line search alpha, max atom move = 6.77001e-07 7.72284e-08 Iterations, force evaluations = 485 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.21 | 107.21 | 107.21 | 0.0 | 99.67 Neigh | 0.033142 | 0.033142 | 0.033142 | 0.0 | 0.03 Comm | 0.085929 | 0.085929 | 0.085929 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2364 | | | 0.22 Nlocal: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19879 ave 19879 max 19879 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: 97820 ave 97820 max 97820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97820 Ave neighs/atom = 54.0741 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) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6057.5414 0 -6057.5414 -3459.3599 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19865 ave 19865 max 19865 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: 97830 ave 97830 max 97830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97830 Ave neighs/atom = 54.0796 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) = 13.18 | 13.18 | 13.18 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 -6057.5414 -6057.5414 60.606771 123.07577 4.0698574 -3459.3599 -3459.3599 3.0351242 -10375.089 -6.0257096 2.3165179 850.99992 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1809 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: 1809 ave 1809 max 1809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19865 ave 19865 max 19865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48915 ave 48915 max 48915 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97830 ave 97830 max 97830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97830 Ave neighs/atom = 54.0796 Neighbor list builds = 0 Dangerous builds = 0 1809 -6057.5413950354 eV 2.31651786509308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:46