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 -69.2583 0) to (39.9842 69.2583 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.89931 5.29817 6.27002 Created 1466 atoms create_atoms CPU = 0.000605106 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.89931 5.29817 6.27002 Created 1466 atoms create_atoms CPU = 0.000488997 secs 1466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMVj5at/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMVj5at/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 40 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 26 atoms, new total = 2906 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 40 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) = 19.55 | 19.55 | 19.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10215.5 0 -10215.5 2932.7492 63 0 -10260.077 0 -10260.077 -5395.1502 Loop time of 7.37895 on 1 procs for 63 steps with 2906 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 = -10215.5003841 -10260.0674641 -10260.0770167 Force two-norm initial, final = 48.1129 0.262051 Force max component initial, final = 8.16387 0.0602904 Final line search alpha, max atom move = 0.859879 0.0518425 Iterations, force evaluations = 63 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3336 | 7.3336 | 7.3336 | 0.0 | 99.39 Neigh | 0.030591 | 0.030591 | 0.030591 | 0.0 | 0.41 Comm | 0.0077372 | 0.0077372 | 0.0077372 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00705 | | | 0.10 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10682 ave 10682 max 10682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192732 ave 192732 max 192732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385464 ave 385464 max 385464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385464 Ave neighs/atom = 132.644 Neighbor list builds = 3 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 19.56 | 19.56 | 19.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -10260.077 0 -10260.077 -5395.1502 34726.379 66 0 -10260.221 0 -10260.221 -1442.0303 34625.943 Loop time of 0.329478 on 1 procs for 3 steps with 2906 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10260.0770167 -10260.2206035 -10260.221137 Force two-norm initial, final = 139.206 0.275764 Force max component initial, final = 103.961 0.0521314 Final line search alpha, max atom move = 0.000234149 1.22065e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32786 | 0.32786 | 0.32786 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001267 | | | 0.38 Nlocal: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192718 ave 192718 max 192718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385436 ave 385436 max 385436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385436 Ave neighs/atom = 132.635 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 40 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) = 18.44 | 18.44 | 18.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10260.221 0 -10260.221 -1442.0303 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10696 ave 10696 max 10696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192758 ave 192758 max 192758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385516 ave 385516 max 385516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385516 Ave neighs/atom = 132.662 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) = 18.44 | 18.44 | 18.44 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 -10260.221 -10260.221 39.915499 138.5166 6.2626515 -1442.0303 -1442.0303 -2.365529 -4321.5929 -2.1325223 2.2893338 1274.8233 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2906 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: 2906 ave 2906 max 2906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10696 ave 10696 max 10696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192758 ave 192758 max 192758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 385516 ave 385516 max 385516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 385516 Ave neighs/atom = 132.662 Neighbor list builds = 0 Dangerous builds = 0 2906 -10260.2211369841 eV 2.28933376822025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08