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 -66.429 0) to (66.4249 66.429 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67945 5.67945 4.05 Created 1078 atoms create_atoms CPU = 0.000314951 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67945 5.67945 4.05 Created 1078 atoms create_atoms CPU = 0.00019598 secs 1078 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 = 19 38 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 28 atoms, new total = 2128 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 = 19 38 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) = 14.61 | 14.61 | 14.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7081.7538 0 -7081.7538 759.8758 316 0 -7113.637 0 -7113.637 -5999.1546 Loop time of 18.3229 on 1 procs for 316 steps with 2128 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7081.75384778 -7113.63698993 -7113.63698993 Force two-norm initial, final = 27.2369 2.28598e-05 Force max component initial, final = 7.0287 3.32284e-06 Final line search alpha, max atom move = 1 3.32284e-06 Iterations, force evaluations = 316 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.26 | 18.26 | 18.26 | 0.0 | 99.66 Neigh | 0.0047009 | 0.0047009 | 0.0047009 | 0.0 | 0.03 Comm | 0.03345 | 0.03345 | 0.03345 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02466 | | | 0.13 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10676 ave 10676 max 10676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84082 ave 84082 max 84082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168164 ave 168164 max 168164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168164 Ave neighs/atom = 79.0244 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 : 316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.65 | 14.65 | 14.65 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316 0 -7113.637 0 -7113.637 -5999.1546 35741.565 1316 0 -7113.9487 0 -7113.9487 -1684.9285 35538.478 Loop time of 58.2481 on 1 procs for 1000 steps with 2128 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 = -7113.63698993 -7113.9487431 -7113.94874315 Force two-norm initial, final = 153.043 0.037355 Force max component initial, final = 114.666 0.0336972 Final line search alpha, max atom move = 0.105472 0.00355411 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.799 | 57.799 | 57.799 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10024 | 0.10024 | 0.10024 | 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 | | 0.3484 | | | 0.60 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83866 ave 83866 max 83866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167732 ave 167732 max 167732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167732 Ave neighs/atom = 78.8214 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 = 19 38 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) = 13.57 | 13.57 | 13.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7113.9487 0 -7113.9487 -1684.9285 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86272 ave 86272 max 86272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172544 ave 172544 max 172544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172544 Ave neighs/atom = 81.0827 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) = 13.57 | 13.57 | 13.57 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 -7113.9487 -7113.9487 66.203899 132.85795 4.0404311 -1684.9285 -1684.9285 0.23194039 -5056.533 1.5155773 2.2999147 754.95018 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86272 ave 86272 max 86272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172544 ave 172544 max 172544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172544 Ave neighs/atom = 81.0827 Neighbor list builds = 0 Dangerous builds = 0 2128 -7113.94874314593 eV 2.2999147268647 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:16