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 = 4.05 4.05 4.05 Created orthogonal box = (0 -52.9647 0) to (24.9659 52.9647 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25597 6.50393 5.72756 Created 462 atoms create_atoms CPU = 0.000292063 secs 462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25597 6.50393 5.72756 Created 462 atoms create_atoms CPU = 0.000185013 secs 462 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbLmZ8h/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbLmZ8h/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 = 8 31 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 12 atoms, new total = 912 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 = 8 31 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) = 12 | 12 | 12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3018.3406 0 -3018.3406 9128.2042 32 0 -3048.2254 0 -3048.2254 2933.5657 Loop time of 0.980996 on 1 procs for 32 steps with 912 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 = -3018.34057767 -3048.22268655 -3048.22539711 Force two-norm initial, final = 40.4399 0.143892 Force max component initial, final = 9.39618 0.0276154 Final line search alpha, max atom move = 1 0.0276154 Iterations, force evaluations = 32 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97752 | 0.97752 | 0.97752 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020103 | 0.0020103 | 0.0020103 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001464 | | | 0.15 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35784 ave 35784 max 35784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71568 ave 71568 max 71568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71568 Ave neighs/atom = 78.4737 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.02 | 12.02 | 12.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -3048.2254 0 -3048.2254 2933.5657 15147.218 37 0 -3048.2968 0 -3048.2968 387.09621 15196.664 Loop time of 0.112299 on 1 procs for 5 steps with 912 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3048.22539711 -3048.29645115 -3048.29678165 Force two-norm initial, final = 40.6863 1.36245 Force max component initial, final = 38.2471 1.34919 Final line search alpha, max atom move = 0.000364742 0.000492106 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11144 | 0.11144 | 0.11144 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006742 | | | 0.60 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36656 ave 36656 max 36656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73312 ave 73312 max 73312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73312 Ave neighs/atom = 80.386 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 = 8 31 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) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3048.2968 0 -3048.2968 387.09621 Loop time of 9.53674e-07 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36332 ave 36332 max 36332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72664 ave 72664 max 72664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72664 Ave neighs/atom = 79.6754 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) = 10.89 | 10.89 | 10.89 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 -3048.2968 -3048.2968 25.064721 105.92932 5.7235991 387.09621 387.09621 10.820155 1292.6145 -142.14596 2.5646459 781.33757 Loop time of 9.53674e-07 on 1 procs for 0 steps with 912 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36332 ave 36332 max 36332 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72664 ave 72664 max 72664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72664 Ave neighs/atom = 79.6754 Neighbor list builds = 0 Dangerous builds = 0 912 -3048.29678164532 eV 2.56464590284794 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01