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 -46.0787 0) to (32.58 46.0787 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.03333 6.25711 5.11945 Created 650 atoms create_atoms CPU = 0.000576019 secs 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.03333 6.25711 5.11945 Created 650 atoms create_atoms CPU = 0.000410795 secs 650 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXl3dkod/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXl3dkod/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 = 10 27 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 = 1288 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 = 10 27 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) = 13.97 | 13.97 | 13.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4516.2672 0 -4516.2672 6588.9244 59 0 -4550.0549 0 -4550.0549 -5541.506 Loop time of 2.77701 on 1 procs for 59 steps with 1288 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4516.26717222 -4550.05090121 -4550.05493855 Force two-norm initial, final = 38.5529 0.164695 Force max component initial, final = 10.2359 0.0174285 Final line search alpha, max atom move = 1 0.0174285 Iterations, force evaluations = 59 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7637 | 2.7637 | 2.7637 | 0.0 | 99.52 Neigh | 0.005461 | 0.005461 | 0.005461 | 0.0 | 0.20 Comm | 0.004636 | 0.004636 | 0.004636 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003212 | | | 0.12 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6729 ave 6729 max 6729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85432 ave 85432 max 85432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170864 ave 170864 max 170864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170864 Ave neighs/atom = 132.658 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -4550.0549 0 -4550.0549 -5541.506 15371.096 61 0 -4550.1025 0 -4550.1025 -2168.4952 15333.313 Loop time of 0.125204 on 1 procs for 2 steps with 1288 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4550.05493855 -4550.10011764 -4550.10245142 Force two-norm initial, final = 54.4392 0.843595 Force max component initial, final = 40.0917 0.624583 Final line search alpha, max atom move = 0.000105491 6.58881e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12451 | 0.12451 | 0.12451 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000505 | | | 0.40 Nlocal: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6715 ave 6715 max 6715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85544 ave 85544 max 85544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171088 ave 171088 max 171088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171088 Ave neighs/atom = 132.832 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 = 10 27 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) = 12.85 | 12.85 | 12.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4550.1025 0 -4550.1025 -2168.4952 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6715 ave 6715 max 6715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85548 ave 85548 max 85548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171096 ave 171096 max 171096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171096 Ave neighs/atom = 132.839 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) = 12.85 | 12.85 | 12.85 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 -4550.1025 -4550.1025 32.53756 92.157396 5.1135301 -2168.4952 -2168.4952 -56.400296 -6514.2723 65.187091 2.3426955 505.95835 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1288 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: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6715 ave 6715 max 6715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85548 ave 85548 max 85548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171096 ave 171096 max 171096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171096 Ave neighs/atom = 132.839 Neighbor list builds = 0 Dangerous builds = 0 1288 -4550.10245142115 eV 2.34269550198352 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03