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 -60.2116 0) to (60.2076 60.2116 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17622 5.17622 4.05 Created 885 atoms create_atoms CPU = 0.000344038 secs 885 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17622 5.17622 4.05 Created 885 atoms create_atoms CPU = 0.000230789 secs 885 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 = 18 35 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 22 atoms, new total = 1748 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 = 18 35 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) = 13.87 | 13.87 | 13.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5813.8517 0 -5813.8517 918.49439 334 0 -5839.8553 0 -5839.8553 -5178.8382 Loop time of 19.3986 on 1 procs for 334 steps with 1748 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 = -5813.85169319 -5839.85527369 -5839.85527369 Force two-norm initial, final = 24.4267 1.6963e-05 Force max component initial, final = 5.20674 3.15717e-06 Final line search alpha, max atom move = 1 3.15717e-06 Iterations, force evaluations = 334 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.327 | 19.327 | 19.327 | 0.0 | 99.63 Neigh | 0.010099 | 0.010099 | 0.010099 | 0.0 | 0.05 Comm | 0.035904 | 0.035904 | 0.035904 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02517 | | | 0.13 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9014 ave 9014 max 9014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68873 ave 68873 max 68873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137746 ave 137746 max 137746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137746 Ave neighs/atom = 78.8021 Neighbor list builds = 2 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 : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.89 | 13.89 | 13.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 334 0 -5839.8553 0 -5839.8553 -5178.8382 29364.072 1334 0 -5840.1224 0 -5840.1224 -784.29042 29193.707 Loop time of 58.7751 on 1 procs for 1000 steps with 1748 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 = -5839.85527369 -5840.12242051 -5840.12242052 Force two-norm initial, final = 126.839 0.0174044 Force max component initial, final = 96.618 0.0148117 Final line search alpha, max atom move = 0.0945715 0.00140077 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.32 | 58.32 | 58.32 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097513 | 0.097513 | 0.097513 | 0.0 | 0.17 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3578 | | | 0.61 Nlocal: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9011 ave 9011 max 9011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68892 ave 68892 max 68892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137784 ave 137784 max 137784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137784 Ave neighs/atom = 78.8238 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 = 18 35 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) = 12.79 | 12.79 | 12.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5840.1224 0 -5840.1224 -784.29042 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69775 ave 69775 max 69775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139550 ave 139550 max 139550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139550 Ave neighs/atom = 79.8341 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) = 12.79 | 12.79 | 12.79 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 -5840.1224 -5840.1224 60.086108 120.42323 4.0346409 -784.29042 -784.29042 0.48280822 -2354.1639 0.80979853 2.4797993 971.55746 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1748 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: 1748 ave 1748 max 1748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9021 ave 9021 max 9021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69775 ave 69775 max 69775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139550 ave 139550 max 139550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139550 Ave neighs/atom = 79.8341 Neighbor list builds = 0 Dangerous builds = 0 1748 -5840.12242052 eV 2.4797992714128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:18