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 -54.6644 0) to (38.651 54.6644 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.10279 6.23325 5.11945 Created 916 atoms create_atoms CPU = 0.000751019 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.10279 6.23325 5.11945 Created 916 atoms create_atoms CPU = 0.000598907 secs 916 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaUmT4v/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXaUmT4v/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 = 12 32 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 16 atoms, new total = 1816 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 = 12 32 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) = 16.15 | 16.15 | 16.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6374.0613 0 -6374.0613 6987.2974 34 0 -6414.344 0 -6414.344 -2655.1771 Loop time of 2.06323 on 1 procs for 34 steps with 1816 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 = -6374.06126247 -6414.337736 -6414.34396989 Force two-norm initial, final = 46.4001 0.23209 Force max component initial, final = 11.7131 0.035583 Final line search alpha, max atom move = 1 0.035583 Iterations, force evaluations = 34 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0526 | 2.0526 | 2.0526 | 0.0 | 99.48 Neigh | 0.0051391 | 0.0051391 | 0.0051391 | 0.0 | 0.25 Comm | 0.0031655 | 0.0031655 | 0.0031655 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002371 | | | 0.11 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120552 ave 120552 max 120552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241104 ave 241104 max 241104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241104 Ave neighs/atom = 132.767 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.15 | 16.15 | 16.15 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -6414.344 0 -6414.344 -2655.1771 21633.128 36 0 -6414.3598 0 -6414.3598 -1000.152 21607.115 Loop time of 0.226063 on 1 procs for 2 steps with 1816 atoms 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6414.34396989 -6414.35974993 -6414.35975964 Force two-norm initial, final = 37.2193 0.290751 Force max component initial, final = 26.4315 0.166721 Final line search alpha, max atom move = 0.00263508 0.000439324 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22499 | 0.22499 | 0.22499 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008178 | | | 0.36 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7942 ave 7942 max 7942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120664 ave 120664 max 120664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241328 ave 241328 max 241328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241328 Ave neighs/atom = 132.89 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 = 12 32 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) = 15.02 | 15.02 | 15.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6414.3598 0 -6414.3598 -1000.152 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7942 ave 7942 max 7942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120688 ave 120688 max 120688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241376 ave 241376 max 241376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241376 Ave neighs/atom = 132.916 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) = 15.02 | 15.02 | 15.02 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 -6414.3598 -6414.3598 38.628766 109.32884 5.1162435 -1000.152 -1000.152 2.5768036 -3015.3875 12.354716 2.3609285 674.04076 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1816 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7942 ave 7942 max 7942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120688 ave 120688 max 120688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241376 ave 241376 max 241376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241376 Ave neighs/atom = 132.916 Neighbor list builds = 0 Dangerous builds = 0 1816 -6414.35975963885 eV 2.36092845928889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02