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 = 3.59373 3.59373 3.59373 Created orthogonal box = (0 -46.9977 0) to (22.1532 46.9977 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.66384 5.77121 5.0823 Created 459 atoms create_atoms CPU = 0.000415087 secs 459 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.66384 5.77121 5.0823 Created 459 atoms create_atoms CPU = 0.000298977 secs 459 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUkURSZ/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUkURSZ/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 = 7 27 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 11 atoms, new total = 907 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 = 7 27 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) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3758.9973 0 -3758.9973 56933.974 97 0 -3860.0856 0 -3860.0856 -2504.8085 Loop time of 3.70328 on 1 procs for 97 steps with 907 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 = -3758.9973268 -3860.08184007 -3860.08558405 Force two-norm initial, final = 171.269 0.25086 Force max component initial, final = 36.9904 0.0919607 Final line search alpha, max atom move = 1 0.0919607 Iterations, force evaluations = 97 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.684 | 3.684 | 3.684 | 0.0 | 99.48 Neigh | 0.0063641 | 0.0063641 | 0.0063641 | 0.0 | 0.17 Comm | 0.0080192 | 0.0080192 | 0.0080192 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004879 | | | 0.13 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5818 ave 5818 max 5818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59980 ave 59980 max 59980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119960 ave 119960 max 119960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119960 Ave neighs/atom = 132.26 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -3860.0856 0 -3860.0856 -2504.8085 10582.885 99 0 -3860.0996 0 -3860.0996 -72.270277 10566.895 Loop time of 0.095593 on 1 procs for 2 steps with 907 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3860.08558405 -3860.09951378 -3860.09958215 Force two-norm initial, final = 26.2087 0.264954 Force max component initial, final = 18.9845 0.0866546 Final line search alpha, max atom move = 0.00148252 0.000128467 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094977 | 0.094977 | 0.094977 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004539 | | | 0.47 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59919 ave 59919 max 59919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119838 ave 119838 max 119838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119838 Ave neighs/atom = 132.126 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 = 7 27 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) = 11.9 | 11.9 | 11.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3860.0996 0 -3860.0996 -72.270277 Loop time of 2.14577e-06 on 1 procs for 0 steps with 907 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 | | 2.146e-06 | | |100.00 Nlocal: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5769 ave 5769 max 5769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119898 ave 119898 max 119898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119898 Ave neighs/atom = 132.192 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) = 11.9 | 11.9 | 11.9 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 -3860.0996 -3860.0996 22.134687 93.995401 5.0788734 -72.270277 -72.270277 6.1502719 -212.13219 -10.828916 2.2806735 476.78213 Loop time of 9.53674e-07 on 1 procs for 0 steps with 907 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: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5769 ave 5769 max 5769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59949 ave 59949 max 59949 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119898 ave 119898 max 119898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119898 Ave neighs/atom = 132.192 Neighbor list builds = 0 Dangerous builds = 0 907 -3860.0995821454 eV 2.28067347883511 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04