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 -57.9912 0) to (57.9872 57.9912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80869 4.80869 4.05 Created 822 atoms create_atoms CPU = 0.000352144 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80869 4.80869 4.05 Created 822 atoms create_atoms CPU = 0.000211 secs 822 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 = 17 34 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 24 atoms, new total = 1620 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 = 17 34 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) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5390.078 0 -5390.078 36.020323 265 0 -5411.3802 0 -5411.3802 -5621.0214 Loop time of 13.9872 on 1 procs for 265 steps with 1620 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 = -5390.07801445 -5411.3802006 -5411.3802006 Force two-norm initial, final = 18.9766 8.8703e-06 Force max component initial, final = 4.44144 1.56227e-06 Final line search alpha, max atom move = 1 1.56227e-06 Iterations, force evaluations = 265 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.939 | 13.939 | 13.939 | 0.0 | 99.66 Neigh | 0.003443 | 0.003443 | 0.003443 | 0.0 | 0.02 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01835 | | | 0.13 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63812 ave 63812 max 63812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127624 ave 127624 max 127624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127624 Ave neighs/atom = 78.7802 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 : 265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.64 | 13.64 | 13.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 265 0 -5411.3802 0 -5411.3802 -5621.0214 27238.237 1265 0 -5411.6357 0 -5411.6357 -1187.3639 27078.552 Loop time of 54.7441 on 1 procs for 1000 steps with 1620 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 = -5411.3802006 -5411.63572566 -5411.63572567 Force two-norm initial, final = 119.255 0.0115039 Force max component initial, final = 91.8758 0.00592807 Final line search alpha, max atom move = 0.0915553 0.000542746 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.315 | 54.315 | 54.315 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091737 | 0.091737 | 0.091737 | 0.0 | 0.17 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3376 | | | 0.62 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8434 ave 8434 max 8434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63694 ave 63694 max 63694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127388 ave 127388 max 127388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127388 Ave neighs/atom = 78.6346 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 = 17 34 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) = 12.53 | 12.53 | 12.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5411.6357 0 -5411.6357 -1187.3639 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8462 ave 8462 max 8462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64292 ave 64292 max 64292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 79.3728 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) = 12.53 | 12.53 | 12.53 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 -5411.6357 -5411.6357 57.875661 115.98243 4.0340128 -1187.3639 -1187.3639 0.35007585 -3562.7024 0.26054255 2.3849966 834.4966 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8462 ave 8462 max 8462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64292 ave 64292 max 64292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128584 ave 128584 max 128584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128584 Ave neighs/atom = 79.3728 Neighbor list builds = 0 Dangerous builds = 0 1620 -5411.63572567281 eV 2.38499662945523 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:08