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 -72.5844 0) to (41.9045 72.5844 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62897 5.77757 6.27002 Created 1610 atoms create_atoms CPU = 0.000741959 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62897 5.77757 6.27002 Created 1610 atoms create_atoms CPU = 0.000614166 secs 1610 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2bWxys/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX2bWxys/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 42 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 28 atoms, new total = 3192 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 42 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) = 21.07 | 21.07 | 21.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11231.291 0 -11231.291 1658.7083 49 0 -11269.527 0 -11269.527 -6275.9265 Loop time of 5.49032 on 1 procs for 49 steps with 3192 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11231.2911245 -11269.517435 -11269.5267723 Force two-norm initial, final = 43.6139 0.299181 Force max component initial, final = 8.782 0.0798737 Final line search alpha, max atom move = 0.997917 0.0797073 Iterations, force evaluations = 49 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4561 | 5.4561 | 5.4561 | 0.0 | 99.38 Neigh | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.41 Comm | 0.0057764 | 0.0057764 | 0.0057764 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005755 | | | 0.10 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10806 ave 10806 max 10806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211688 ave 211688 max 211688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423376 ave 423376 max 423376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423376 Ave neighs/atom = 132.637 Neighbor list builds = 2 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 21.08 | 21.08 | 21.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -11269.527 0 -11269.527 -6275.9265 38141.997 52 0 -11269.732 0 -11269.732 -1885.2578 38019.522 Loop time of 0.42509 on 1 procs for 3 steps with 3192 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11269.5267723 -11269.7309039 -11269.7318813 Force two-norm initial, final = 174.217 0.323301 Force max component initial, final = 140.575 0.0864001 Final line search alpha, max atom move = 0.000154532 1.33516e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42339 | 0.42339 | 0.42339 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001337 | | | 0.31 Nlocal: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10806 ave 10806 max 10806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211670 ave 211670 max 211670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423340 ave 423340 max 423340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423340 Ave neighs/atom = 132.625 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 42 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) = 19.95 | 19.95 | 19.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11269.732 0 -11269.732 -1885.2578 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10809 ave 10809 max 10809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211724 ave 211724 max 211724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423448 ave 423448 max 423448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423448 Ave neighs/atom = 132.659 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) = 19.95 | 19.95 | 19.95 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 -11269.732 -11269.732 41.857147 145.16879 6.2569658 -1885.2578 -1885.2578 -1.955565 -5654.5074 0.68967591 2.2886074 1111.4678 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3192 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: 3192 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10809 ave 10809 max 10809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211724 ave 211724 max 211724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423448 ave 423448 max 423448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423448 Ave neighs/atom = 132.659 Neighbor list builds = 0 Dangerous builds = 0 3192 -11269.7318813111 eV 2.28860736188519 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06