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 -43.8115 0) to (14.6025 43.8115 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.61634 5.61634 4.05 Created 158 atoms create_atoms CPU = 0.000203848 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.61634 5.61634 4.05 Created 158 atoms create_atoms CPU = 6.69956e-05 secs 158 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 = 5 26 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 10 atoms, new total = 306 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 = 5 26 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) = 10.61 | 10.61 | 10.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1016.6843 0 -1016.6843 -1434.9267 180 0 -1021.9152 0 -1021.9152 -10769.998 Loop time of 1.87363 on 1 procs for 180 steps with 306 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1016.68427011 -1021.91517401 -1021.91517401 Force two-norm initial, final = 5.94433 2.64419e-06 Force max component initial, final = 1.80237 4.07425e-07 Final line search alpha, max atom move = 1 4.07425e-07 Iterations, force evaluations = 180 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8631 | 1.8631 | 1.8631 | 0.0 | 99.44 Neigh | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.05 Comm | 0.005851 | 0.005851 | 0.005851 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003783 | | | 0.20 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12104 ave 12104 max 12104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24208 ave 24208 max 24208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24208 Ave neighs/atom = 79.1111 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 : 180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.62 | 10.62 | 10.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 180 0 -1021.9152 0 -1021.9152 -10769.998 5182.0256 792 0 -1022.0797 0 -1022.0797 -2609.2857 5125.3542 Loop time of 6.08139 on 1 procs for 612 steps with 306 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1021.91517401 -1022.07970767 -1022.07970767 Force two-norm initial, final = 41.9162 3.12124e-05 Force max component initial, final = 30.6513 1.73918e-05 Final line search alpha, max atom move = 1 1.73918e-05 Iterations, force evaluations = 612 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0079 | 6.0079 | 6.0079 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05641 | | | 0.93 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11990 ave 11990 max 11990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 78.366 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 = 5 26 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) = 9.498 | 9.498 | 9.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1022.0797 0 -1022.0797 -2609.2857 Loop time of 9.53674e-07 on 1 procs for 0 steps with 306 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: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2486 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12498 ave 12498 max 12498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 81.6863 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) = 9.498 | 9.498 | 9.498 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 -1022.0797 -1022.0797 14.534928 87.622978 4.0243243 -2609.2857 -2609.2857 0.0010420643 -7827.8526 -0.0054021884 2.5077159 205.08279 Loop time of 1.90735e-06 on 1 procs for 0 steps with 306 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 | | 1.907e-06 | | |100.00 Nlocal: 306 ave 306 max 306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2486 ave 2486 max 2486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12498 ave 12498 max 12498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 81.6863 Neighbor list builds = 0 Dangerous builds = 0 306 -1022.07970766533 eV 2.50771589270416 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08