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 -83.1031 0) to (83.099 83.1031 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72416 5.72416 4.05 Created 1686 atoms create_atoms CPU = 0.000396967 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72416 5.72416 4.05 Created 1686 atoms create_atoms CPU = 0.000289917 secs 1686 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 = 24 48 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 38 atoms, new total = 3334 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 = 24 48 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) = 26.6 | 26.6 | 26.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11121.12 0 -11121.12 -422.36016 285 0 -11162.062 0 -11162.062 -6492.1588 Loop time of 24.0088 on 1 procs for 285 steps with 3334 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 = -11121.1195833 -11162.0623122 -11162.0623122 Force two-norm initial, final = 18.9749 1.46914e-05 Force max component initial, final = 3.51763 1.08725e-06 Final line search alpha, max atom move = 1 1.08725e-06 Iterations, force evaluations = 285 547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.933 | 23.933 | 23.933 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043148 | 0.043148 | 0.043148 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03264 | | | 0.14 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15581 ave 15581 max 15581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129186 ave 129186 max 129186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258372 ave 258372 max 258372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258372 Ave neighs/atom = 77.4961 Neighbor list builds = 0 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 26.66 | 26.66 | 26.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -11162.062 0 -11162.062 -6492.1588 55936.857 874 0 -11162.573 0 -11162.573 -2060.9399 55610.806 Loop time of 54.0649 on 1 procs for 589 steps with 3334 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 = -11162.0623122 -11162.5732573 -11162.5732573 Force two-norm initial, final = 245.274 0.00339798 Force max component initial, final = 179.654 0.00335884 Final line search alpha, max atom move = 1 0.00335884 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.663 | 53.663 | 53.663 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087727 | 0.087727 | 0.087727 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3139 | | | 0.58 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131812 ave 131812 max 131812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263624 ave 263624 max 263624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263624 Ave neighs/atom = 79.0714 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 = 24 48 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) = 24.5 | 24.5 | 24.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11162.573 0 -11162.573 -2060.9399 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135386 ave 135386 max 135386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270772 ave 270772 max 270772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270772 Ave neighs/atom = 81.2154 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) = 24.5 | 24.5 | 24.5 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 -11162.573 -11162.573 82.896657 166.20617 4.0362219 -2060.9399 -2060.9399 -0.0057195977 -6182.7176 -0.096440763 2.5550676 347.64514 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135386 ave 135386 max 135386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270772 ave 270772 max 270772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270772 Ave neighs/atom = 81.2154 Neighbor list builds = 0 Dangerous builds = 0 3334 -11162.5732572778 eV 2.55506763967881 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:18