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 -68.9731 0) to (68.969 68.9731 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70778 5.70778 4.05 Created 1162 atoms create_atoms CPU = 0.000334024 secs 1162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70778 5.70778 4.05 Created 1162 atoms create_atoms CPU = 0.000368118 secs 1162 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 = 20 40 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 = 2292 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 = 20 40 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) = 14.94 | 14.94 | 14.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7638.6242 0 -7638.6242 -1072.7931 334 0 -7667.3478 0 -7667.3478 -7378.5495 Loop time of 20.089 on 1 procs for 334 steps with 2292 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 = -7638.62415153 -7667.34777278 -7667.34777278 Force two-norm initial, final = 14.3382 2.03521e-05 Force max component initial, final = 2.47181 3.12437e-06 Final line search alpha, max atom move = 1 3.12437e-06 Iterations, force evaluations = 334 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.019 | 20.019 | 20.019 | 0.0 | 99.65 Neigh | 0.0049469 | 0.0049469 | 0.0049469 | 0.0 | 0.02 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02728 | | | 0.14 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11279 ave 11279 max 11279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180432 ave 180432 max 180432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180432 Ave neighs/atom = 78.7225 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 : 334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.98 | 14.98 | 14.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 334 0 -7667.3478 0 -7667.3478 -7378.5495 38531.712 1334 0 -7667.8531 0 -7667.8531 -2077.2067 38262.027 Loop time of 63.7974 on 1 procs for 1000 steps with 2292 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 = -7667.34777278 -7667.85307303 -7667.8530731 Force two-norm initial, final = 202.598 0.0398101 Force max component initial, final = 147.441 0.0313839 Final line search alpha, max atom move = 1 0.0313839 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.31 | 63.31 | 63.31 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.38 | | | 0.60 Nlocal: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11275 ave 11275 max 11275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90216 ave 90216 max 90216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180432 ave 180432 max 180432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180432 Ave neighs/atom = 78.7225 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 = 20 40 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) = 13.92 | 13.92 | 13.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7667.8531 0 -7667.8531 -2077.2067 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11306 ave 11306 max 11306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93450 ave 93450 max 93450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186900 ave 186900 max 186900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186900 Ave neighs/atom = 81.5445 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) = 13.92 | 13.92 | 13.92 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 -7667.8531 -7667.8531 68.713786 137.9461 4.0365902 -2077.2067 -2077.2067 -1.3093011 -6231.3115 1.0008068 2.295185 554.78951 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2292 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: 2292 ave 2292 max 2292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11306 ave 11306 max 11306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93450 ave 93450 max 93450 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186900 ave 186900 max 186900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186900 Ave neighs/atom = 81.5445 Neighbor list builds = 0 Dangerous builds = 0 2292 -7667.85307310133 eV 2.29518501954411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:24