LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -39.6587 0) to (8.09457 39.6587 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.85674 5.28735 5.91144 Created 242 atoms create_atoms CPU = 0.000252962 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.85674 5.28735 5.91144 Created 242 atoms create_atoms CPU = 0.000124931 secs 242 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrDwwSP/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrDwwSP/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 = 3 23 3 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 8 atoms, new total = 476 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 = 3 23 3 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) = 11.58 | 11.58 | 11.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1658.0236 0 -1658.0236 12871.264 42 0 -1677.8658 0 -1677.8658 -3845.2579 Loop time of 0.884503 on 1 procs for 42 steps with 476 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1658.02364699 -1677.86434313 -1677.86576489 Force two-norm initial, final = 41.6811 0.118549 Force max component initial, final = 12.6472 0.0282601 Final line search alpha, max atom move = 1 0.0282601 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8815 | 0.8815 | 0.8815 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001161 | | | 0.13 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3579 ave 3579 max 3579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31372 ave 31372 max 31372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62744 ave 62744 max 62744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62744 Ave neighs/atom = 131.815 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.58 | 11.58 | 11.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1677.8658 0 -1677.8658 -3845.2579 5693.071 45 0 -1677.8965 0 -1677.8965 571.5732 5674.6365 Loop time of 0.0594041 on 1 procs for 3 steps with 476 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1677.86576489 -1677.89617059 -1677.89650648 Force two-norm initial, final = 25.3865 0.136142 Force max component initial, final = 20.9273 0.0592339 Final line search alpha, max atom move = 0.000824642 4.88468e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058965 | 0.058965 | 0.058965 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003309 | | | 0.56 Nlocal: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3503 ave 3503 max 3503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31382 ave 31382 max 31382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62764 ave 62764 max 62764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62764 Ave neighs/atom = 131.857 Neighbor list builds = 0 Dangerous builds = 0 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 = 3 23 3 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) = 10.46 | 10.46 | 10.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1677.8965 0 -1677.8965 571.5732 Loop time of 9.53674e-07 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31388 ave 31388 max 31388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62776 ave 62776 max 62776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62776 Ave neighs/atom = 131.882 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 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 -1677.8965 -1677.8965 8.0867589 79.317466 8.8469734 571.5732 571.5732 12.018059 1686.0155 16.686049 2.2530961 289.0707 Loop time of 9.53674e-07 on 1 procs for 0 steps with 476 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: 476 ave 476 max 476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3571 ave 3571 max 3571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31388 ave 31388 max 31388 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62776 ave 62776 max 62776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62776 Ave neighs/atom = 131.882 Neighbor list builds = 0 Dangerous builds = 0 476 -1677.89650648489 eV 2.25309608946943 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01