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 -42.836 0) to (52.4588 42.836 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.99529 5.50703 5.91144 Created 1682 atoms create_atoms CPU = 0.00083518 secs 1682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.99529 5.50703 5.91144 Created 1682 atoms create_atoms CPU = 0.00069499 secs 1682 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjNtwvx/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjNtwvx/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 = 15 25 3 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 52 atoms, new total = 3312 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 = 15 25 3 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) = 20.58 | 20.58 | 20.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11592.72 0 -11592.72 3471.0271 46 0 -11677.183 0 -11677.183 -13145.996 Loop time of 5.63767 on 1 procs for 46 steps with 3312 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 = -11592.719505 -11677.1740385 -11677.1831151 Force two-norm initial, final = 62.9019 0.252525 Force max component initial, final = 5.54825 0.0280184 Final line search alpha, max atom move = 1 0.0280184 Iterations, force evaluations = 46 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6168 | 5.6168 | 5.6168 | 0.0 | 99.63 Neigh | 0.010294 | 0.010294 | 0.010294 | 0.0 | 0.18 Comm | 0.0049908 | 0.0049908 | 0.0049908 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005617 | | | 0.10 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9257 ave 9257 max 9257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218010 ave 218010 max 218010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436020 ave 436020 max 436020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436020 Ave neighs/atom = 131.649 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.61 | 20.61 | 20.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -11677.183 0 -11677.183 -13145.996 39851.227 52 0 -11678.261 0 -11678.261 -3261.8854 39559.363 Loop time of 0.481835 on 1 procs for 6 steps with 3312 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11677.1831151 -11678.258224 -11678.2613142 Force two-norm initial, final = 398.275 0.312718 Force max component initial, final = 317.242 0.0327575 Final line search alpha, max atom move = 6.50187e-05 2.12985e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47965 | 0.47965 | 0.47965 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001778 | | | 0.37 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9160 ave 9160 max 9160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218208 ave 218208 max 218208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436416 ave 436416 max 436416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436416 Ave neighs/atom = 131.768 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 = 15 25 3 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) = 19.49 | 19.49 | 19.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11678.261 0 -11678.261 -3261.8854 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218292 ave 218292 max 218292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436584 ave 436584 max 436584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436584 Ave neighs/atom = 131.819 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) = 19.49 | 19.49 | 19.49 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 -11678.261 -11678.261 52.333387 85.672075 8.8233024 -3261.8854 -3261.8854 -1.3235256 -9784.1197 -0.21303381 2.362508 1585.4349 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9332 ave 9332 max 9332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218292 ave 218292 max 218292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436584 ave 436584 max 436584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436584 Ave neighs/atom = 131.819 Neighbor list builds = 0 Dangerous builds = 0 3312 -11678.261314201 eV 2.3625080136585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06