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 = 4.05 4.05 4.05 Created orthogonal box = (0 -65.3083 0) to (32.6521 65.3083 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52575 5.52575 4.05 Created 521 atoms create_atoms CPU = 0.000303984 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52575 5.52575 4.05 Created 521 atoms create_atoms CPU = 0.000169039 secs 521 atoms in group lower Displacing atoms ... Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 11 atoms, new total = 1031 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 38 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.12 | 12.12 | 12.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3433.6588 0 -3433.6588 774.52613 299 0 -3446.8174 0 -3446.8174 -3642.6723 Loop time of 9.97511 on 1 procs for 299 steps with 1031 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 = -3433.65884813 -3446.81737628 -3446.81737628 Force two-norm initial, final = 17.7931 1.43687e-05 Force max component initial, final = 5.05215 4.11119e-06 Final line search alpha, max atom move = 1 4.11119e-06 Iterations, force evaluations = 299 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9362 | 9.9362 | 9.9362 | 0.0 | 99.61 Neigh | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.03 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01446 | | | 0.14 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6207 ave 6207 max 6207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40804 ave 40804 max 40804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81608 ave 81608 max 81608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81608 Ave neighs/atom = 79.1542 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 : 299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 299 0 -3446.8174 0 -3446.8174 -3642.6723 17272.893 1299 0 -3446.8973 0 -3446.8973 -472.62017 17201.039 Loop time of 34.6771 on 1 procs for 1000 steps with 1031 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 = -3446.81737628 -3446.89730488 -3446.8973049 Force two-norm initial, final = 54.0664 0.0140014 Force max component initial, final = 38.7451 0.0121102 Final line search alpha, max atom move = 0.356429 0.00431644 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.393 | 34.393 | 34.393 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061413 | 0.061413 | 0.061413 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2228 | | | 0.64 Nlocal: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5481 ave 5481 max 5481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40441 ave 40441 max 40441 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80882 ave 80882 max 80882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80882 Ave neighs/atom = 78.45 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 38 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3446.8973 0 -3446.8973 -472.62017 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5481 ave 5481 max 5481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81624 ave 81624 max 81624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81624 Ave neighs/atom = 79.1697 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) = 11 | 11 | 11 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 -3446.8973 -3446.8973 32.588769 130.61665 4.0409939 -472.62017 -472.62017 -0.25981657 -1416.4752 -1.1254891 2.4766351 536.4356 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1031 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: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5481 ave 5481 max 5481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40812 ave 40812 max 40812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81624 ave 81624 max 81624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81624 Ave neighs/atom = 79.1697 Neighbor list builds = 0 Dangerous builds = 0 1031 -3446.89730490039 eV 2.4766350793881 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:44