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 -51.2329 0) to (12.8072 51.2329 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12289 5.12289 4.05 Created 162 atoms create_atoms CPU = 0.000156164 secs 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12289 5.12289 4.05 Created 162 atoms create_atoms CPU = 4.29153e-05 secs 162 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 = 4 30 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 6 atoms, new total = 318 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 = 4 30 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) = 10.67 | 10.67 | 10.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1051.4458 0 -1051.4458 7290.6896 219 0 -1062.2834 0 -1062.2834 -1346.6626 Loop time of 2.37205 on 1 procs for 219 steps with 318 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1051.44579107 -1062.28337861 -1062.28337861 Force two-norm initial, final = 22.0902 2.70112e-06 Force max component initial, final = 6.33553 3.17947e-07 Final line search alpha, max atom move = 1 3.17947e-07 Iterations, force evaluations = 219 431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3594 | 2.3594 | 2.3594 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079486 | 0.0079486 | 0.0079486 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004668 | | | 0.20 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12430 ave 12430 max 12430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24860 ave 24860 max 24860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24860 Ave neighs/atom = 78.1761 Neighbor list builds = 0 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 : 219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.68 | 10.68 | 10.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 219 0 -1062.2834 0 -1062.2834 -1346.6626 5314.8269 713 0 -1062.2938 0 -1062.2938 693.80805 5300.7677 Loop time of 5.45734 on 1 procs for 494 steps with 318 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 = -1062.28337861 -1062.29375028 -1062.29375028 Force two-norm initial, final = 10.6225 5.99917e-05 Force max component initial, final = 8.32508 5.53674e-05 Final line search alpha, max atom move = 1 5.53674e-05 Iterations, force evaluations = 494 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.388 | 5.388 | 5.388 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016298 | 0.016298 | 0.016298 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05308 | | | 0.97 Nlocal: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12974 ave 12974 max 12974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25948 ave 25948 max 25948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25948 Ave neighs/atom = 81.5975 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 = 4 30 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) = 9.557 | 9.557 | 9.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1062.2938 0 -1062.2938 693.80805 Loop time of 9.53674e-07 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3044 ave 3044 max 3044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25972 ave 25972 max 25972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25972 Ave neighs/atom = 81.673 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) = 9.557 | 9.557 | 9.557 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 -1062.2938 -1062.2938 12.797365 102.46588 4.042397 693.80805 693.80805 -0.00030866188 2081.4078 0.016703576 2.5196145 196.2673 Loop time of 1.19209e-06 on 1 procs for 0 steps with 318 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: 318 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3044 ave 3044 max 3044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25972 ave 25972 max 25972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25972 Ave neighs/atom = 81.673 Neighbor list builds = 0 Dangerous builds = 0 318 -1062.29375027563 eV 2.51961449426183 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07