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 -55.09 0) to (55.0859 55.09 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65748 5.65748 4.05 Created 742 atoms create_atoms CPU = 0.000277996 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65748 5.65748 4.05 Created 742 atoms create_atoms CPU = 0.000145197 secs 742 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 = 16 32 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 = 1460 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 = 16 32 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) = 13.29 | 13.29 | 13.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4850.7796 0 -4850.7796 802.22716 296 0 -4877.5455 0 -4877.5455 -7215.5859 Loop time of 13.0689 on 1 procs for 296 steps with 1460 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 = -4850.77958188 -4877.54548554 -4877.54548554 Force two-norm initial, final = 26.3214 1.08295e-05 Force max component initial, final = 7.43718 2.22181e-06 Final line search alpha, max atom move = 1 2.22181e-06 Iterations, force evaluations = 296 577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 99.63 Neigh | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 0.02 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01845 | | | 0.14 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7771 ave 7771 max 7771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57434 ave 57434 max 57434 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114868 ave 114868 max 114868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114868 Ave neighs/atom = 78.6767 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 : 296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 296 0 -4877.5455 0 -4877.5455 -7215.5859 24580.938 1296 0 -4877.8531 0 -4877.8531 -2035.6834 24412.418 Loop time of 45.112 on 1 procs for 1000 steps with 1460 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 = -4877.54548554 -4877.85307795 -4877.85307799 Force two-norm initial, final = 125.85 0.0121855 Force max component initial, final = 90.6579 0.0101955 Final line search alpha, max atom move = 0.0700013 0.000713695 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.741 | 44.741 | 44.741 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081764 | 0.081764 | 0.081764 | 0.0 | 0.18 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2889 | | | 0.64 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7749 ave 7749 max 7749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57468 ave 57468 max 57468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114936 ave 114936 max 114936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114936 Ave neighs/atom = 78.7233 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 = 16 32 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) = 12.22 | 12.22 | 12.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4877.8531 0 -4877.8531 -2035.6834 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59186 ave 59186 max 59186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118372 ave 118372 max 118372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118372 Ave neighs/atom = 81.0767 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) = 12.22 | 12.22 | 12.22 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 -4877.8531 -4877.8531 54.916286 110.17999 4.0346597 -2035.6834 -2035.6834 0.24670369 -6106.6304 -0.66658896 2.3719473 611.2999 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1460 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 | | 2.146e-06 | | |100.00 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7779 ave 7779 max 7779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59186 ave 59186 max 59186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118372 ave 118372 max 118372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118372 Ave neighs/atom = 81.0767 Neighbor list builds = 0 Dangerous builds = 0 1460 -4877.85307798629 eV 2.37194730241202 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:58