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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -40.1827 0) to (19.6837 40.1827 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24898 4.82149 5.86854 Created 612 atoms create_atoms CPU = 0.000329018 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24898 4.82149 5.86854 Created 612 atoms create_atoms CPU = 0.00022912 secs 612 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlCjhE5/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXlCjhE5/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 = 6 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 36 atoms, new total = 1188 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 = 6 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) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4989.0669 0 -4989.0669 20088.414 61 0 -5050.2674 0 -5050.2674 -7397.4961 Loop time of 2.97557 on 1 procs for 61 steps with 1188 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4989.06692947 -5050.26314859 -5050.26735092 Force two-norm initial, final = 59.7609 0.261117 Force max component initial, final = 11.9704 0.0386383 Final line search alpha, max atom move = 1 0.0386383 Iterations, force evaluations = 61 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9645 | 2.9645 | 2.9645 | 0.0 | 99.63 Neigh | 0.003902 | 0.003902 | 0.003902 | 0.0 | 0.13 Comm | 0.0037613 | 0.0037613 | 0.0037613 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003449 | | | 0.12 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4986 ave 4986 max 4986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78648 ave 78648 max 78648 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157296 ave 157296 max 157296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157296 Ave neighs/atom = 132.404 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.62 | 13.62 | 13.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -5050.2674 0 -5050.2674 -7397.4961 13925.03 65 0 -5050.3586 0 -5050.3586 -2893.1236 13885.818 Loop time of 0.176084 on 1 procs for 4 steps with 1188 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5050.26735092 -5050.35773429 -5050.35861122 Force two-norm initial, final = 69.6711 0.330297 Force max component initial, final = 63.8777 0.0512801 Final line search alpha, max atom move = 0.000134011 6.87209e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17506 | 0.17506 | 0.17506 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000803 | | | 0.46 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4988 ave 4988 max 4988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78588 ave 78588 max 78588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157176 ave 157176 max 157176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157176 Ave neighs/atom = 132.303 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 = 6 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) = 12.5 | 12.5 | 12.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5050.3586 0 -5050.3586 -2893.1236 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1188 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 | | 1.907e-06 | | |100.00 Nlocal: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4988 ave 4988 max 4988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78612 ave 78612 max 78612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157224 ave 157224 max 157224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157224 Ave neighs/atom = 132.343 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) = 12.5 | 12.5 | 12.5 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 -5050.3586 -5050.3586 19.684748 80.365414 8.7775325 -2893.1236 -2893.1236 -3.3066061 -8674.1617 -1.9025212 2.3054849 699.62977 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1188 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: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4988 ave 4988 max 4988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78612 ave 78612 max 78612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157224 ave 157224 max 157224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157224 Ave neighs/atom = 132.343 Neighbor list builds = 0 Dangerous builds = 0 1188 -5050.35861121661 eV 2.30548494259104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03