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 = 4.05 4.05 4.05 Created orthogonal box = (0 -81.2063 0) to (46.8821 81.2063 7.0148) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2976 6.46386 7.0148 Created 1610 atoms create_atoms CPU = 0.000726938 secs 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2976 6.46386 7.0148 Created 1610 atoms create_atoms CPU = 0.000643969 secs 1610 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMMbD8K/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXMMbD8K/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 = 14 47 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 32 atoms, new total = 3188 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 = 14 47 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) = 17.59 | 17.59 | 17.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10637.975 0 -10637.975 -555.7587 32 0 -10664.074 0 -10664.074 -4286.8034 Loop time of 2.91501 on 1 procs for 32 steps with 3188 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10637.9749648 -10664.0638388 -10664.074131 Force two-norm initial, final = 20.1128 0.280069 Force max component initial, final = 3.92781 0.0355715 Final line search alpha, max atom move = 1 0.0355715 Iterations, force evaluations = 32 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8985 | 2.8985 | 2.8985 | 0.0 | 99.43 Neigh | 0.0096359 | 0.0096359 | 0.0096359 | 0.0 | 0.33 Comm | 0.0030982 | 0.0030982 | 0.0030982 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003785 | | | 0.13 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8943 ave 8943 max 8943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124328 ave 124328 max 124328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248656 ave 248656 max 248656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248656 Ave neighs/atom = 77.9975 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.62 | 17.62 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -10664.074 0 -10664.074 -4286.8034 53412.452 35 0 -10664.352 0 -10664.352 -922.33577 53177.008 Loop time of 0.269242 on 1 procs for 3 steps with 3188 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10664.074131 -10664.3469266 -10664.3522403 Force two-norm initial, final = 177.565 2.75901 Force max component initial, final = 130.554 2.20866 Final line search alpha, max atom move = 4.99367e-05 0.000110293 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26794 | 0.26794 | 0.26794 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001044 | | | 0.39 Nlocal: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9078 ave 9078 max 9078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124796 ave 124796 max 124796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 249592 ave 249592 max 249592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249592 Ave neighs/atom = 78.2911 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 = 14 47 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) = 16.6 | 16.6 | 16.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10664.352 0 -10664.352 -922.33577 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11136 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128410 ave 128410 max 128410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256820 ave 256820 max 256820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256820 Ave neighs/atom = 80.5583 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) = 16.6 | 16.6 | 16.6 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 -10664.352 -10664.352 46.785616 162.41256 6.9982899 -922.33577 -922.33577 66.407879 -2784.519 -48.896174 2.4480276 1175.1783 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3188 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: 3188 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11136 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128410 ave 128410 max 128410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256820 ave 256820 max 256820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256820 Ave neighs/atom = 80.5583 Neighbor list builds = 0 Dangerous builds = 0 3188 -10664.3522403371 eV 2.44802763157924 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03