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 -46.3667 0) to (46.3626 46.3667 4.06627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9929 4.9929 4.06627 Created 522 atoms create_atoms CPU = 0.000200033 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9929 4.9929 4.06627 Created 522 atoms create_atoms CPU = 8.70228e-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 = 15 30 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 18 atoms, new total = 1026 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 = 15 30 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) = 8.87 | 8.87 | 8.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3414.4478 0 -3414.4478 -10320.277 236 0 -3429.4085 0 -3429.4085 -13844.657 Loop time of 28.5818 on 1 procs for 236 steps with 1026 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 = -3414.44778904 -3429.40852064 -3429.40852064 Force two-norm initial, final = 9.99702 6.09021e-06 Force max component initial, final = 2.08799 5.54411e-07 Final line search alpha, max atom move = 1 5.54411e-07 Iterations, force evaluations = 236 457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.522 | 28.522 | 28.522 | 0.0 | 99.79 Neigh | 0.021052 | 0.021052 | 0.021052 | 0.0 | 0.07 Comm | 0.028567 | 0.028567 | 0.028567 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01042 | | | 0.04 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13093 ave 13093 max 13093 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: 55304 ave 55304 max 55304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55304 Ave neighs/atom = 53.9025 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 : 236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.882 | 8.882 | 8.882 Mbytes Step Temp E_pair E_mol TotEng Press Volume 236 0 -3429.4085 0 -3429.4085 -13844.657 17482.351 1236 0 -3430.6614 0 -3430.6614 -2798.9234 17226.5 Loop time of 130.722 on 1 procs for 1000 steps with 1026 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 = -3429.40852064 -3430.66138751 -3430.66138856 Force two-norm initial, final = 199.997 0.13009 Force max component initial, final = 171.786 0.096886 Final line search alpha, max atom move = 0.0223055 0.00216109 Iterations, force evaluations = 1000 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.27 | 130.27 | 130.27 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.09 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3272 | | | 0.25 Nlocal: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13093 ave 13093 max 13093 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: 55260 ave 55260 max 55260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55260 Ave neighs/atom = 53.8596 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 = 15 30 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) = 8.39 | 8.39 | 8.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3430.6614 0 -3430.6614 -2798.9234 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13163 ave 13163 max 13163 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: 55436 ave 55436 max 55436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55436 Ave neighs/atom = 54.0312 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) = 8.39 | 8.39 | 8.39 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 -3430.6614 -3430.6614 45.715054 92.733338 4.0635154 -2798.9234 -2798.9234 -7.2531064 -8380.5123 -9.0049246 2.3242629 855.49113 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1026 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: 1026 ave 1026 max 1026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13163 ave 13163 max 13163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27718 ave 27718 max 27718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55436 ave 55436 max 55436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55436 Ave neighs/atom = 54.0312 Neighbor list builds = 0 Dangerous builds = 0 1026 -3430.66138856196 eV 2.32426291129697 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:39