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 -77.3792 0) to (77.3751 77.3792 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72364 5.72364 4.05 Created 1462 atoms create_atoms CPU = 0.00037694 secs 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72364 5.72364 4.05 Created 1462 atoms create_atoms CPU = 0.000258923 secs 1462 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 = 23 45 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 32 atoms, new total = 2892 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 = 23 45 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) = 25.76 | 25.76 | 25.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9640.6549 0 -9640.6549 -197.76016 337 0 -9683.5426 0 -9683.5426 -6371.9249 Loop time of 25.2006 on 1 procs for 337 steps with 2892 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 = -9640.65492349 -9683.54258891 -9683.54258891 Force two-norm initial, final = 25.2979 2.12784e-05 Force max component initial, final = 4.67288 3.27592e-06 Final line search alpha, max atom move = 1 3.27592e-06 Iterations, force evaluations = 337 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.113 | 25.113 | 25.113 | 0.0 | 99.65 Neigh | 0.008265 | 0.008265 | 0.008265 | 0.0 | 0.03 Comm | 0.045779 | 0.045779 | 0.045779 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.034 | | | 0.13 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13760 ave 13760 max 13760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114370 ave 114370 max 114370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228740 ave 228740 max 228740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228740 Ave neighs/atom = 79.0941 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 : 337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 25.81 | 25.81 | 25.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 337 0 -9683.5426 0 -9683.5426 -6371.9249 48496.5 1337 0 -9683.9621 0 -9683.9621 -2057.9321 48221.822 Loop time of 76.6058 on 1 procs for 1000 steps with 2892 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 = -9683.54258891 -9683.9620541 -9683.96205411 Force two-norm initial, final = 206.927 0.0153378 Force max component initial, final = 152.404 0.0106777 Final line search alpha, max atom move = 0.226918 0.00242297 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.028 | 76.028 | 76.028 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4495 | | | 0.59 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13678 ave 13678 max 13678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114446 ave 114446 max 114446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228892 ave 228892 max 228892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228892 Ave neighs/atom = 79.1466 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 = 23 45 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) = 23.62 | 23.62 | 23.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9683.9621 0 -9683.9621 -2057.9321 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13744 ave 13744 max 13744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117024 ave 117024 max 117024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234048 ave 234048 max 234048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234048 Ave neighs/atom = 80.9295 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) = 23.62 | 23.62 | 23.62 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 -9683.9621 -9683.9621 77.196293 154.75835 4.0363896 -2057.9321 -2057.9321 -0.16383187 -6173.279 -0.35357671 2.4445504 241.92654 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13744 ave 13744 max 13744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117024 ave 117024 max 117024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234048 ave 234048 max 234048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234048 Ave neighs/atom = 80.9295 Neighbor list builds = 0 Dangerous builds = 0 2892 -9683.96205410909 eV 2.44455035255225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:42