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 = 2.851 2.851 2.851 Created orthogonal box = (0 -36.2901 0) to (8.553 36.2901 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.75166 4.03192 4.03192 Created 110 atoms create_atoms CPU = 0.000164986 secs 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.75166 4.03192 4.03192 Created 110 atoms create_atoms CPU = 5.10216e-05 secs 110 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqtm5j0/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqtm5j0/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 = 3 21 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 4 atoms, new total = 216 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 = 3 21 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) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -855.02192 0 -855.02192 139475.59 35 0 -919.09647 0 -919.09647 11011.878 Loop time of 0.306908 on 1 procs for 35 steps with 216 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -855.021919917 -919.095952818 -919.096466637 Force two-norm initial, final = 183.62 0.117895 Force max component initial, final = 50.044 0.0366177 Final line search alpha, max atom move = 1 0.0366177 Iterations, force evaluations = 35 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30498 | 0.30498 | 0.30498 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006673 | | | 0.22 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2817 ave 2817 max 2817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14536 ave 14536 max 14536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29072 ave 29072 max 29072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29072 Ave neighs/atom = 134.593 Neighbor list builds = 0 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -919.09647 0 -919.09647 11011.878 2502.9318 45 0 -919.3056 0 -919.3056 -4793.7044 2525.149 Loop time of 0.0562689 on 1 procs for 10 steps with 216 atoms 106.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -919.096466637 -919.30519216 -919.305603692 Force two-norm initial, final = 46.7054 0.306174 Force max component initial, final = 45.89 0.116243 Final line search alpha, max atom move = 0.000751678 8.73775e-05 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055398 | 0.055398 | 0.055398 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006697 | | | 1.19 Nlocal: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2817 ave 2817 max 2817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13814 ave 13814 max 13814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27628 ave 27628 max 27628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27628 Ave neighs/atom = 127.907 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 = 3 21 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) = 9.518 | 9.518 | 9.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -919.3056 0 -919.3056 -4793.7044 Loop time of 9.53674e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2799 ave 2799 max 2799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13482 ave 13482 max 13482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26964 ave 26964 max 26964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26964 Ave neighs/atom = 124.833 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) = 9.518 | 9.518 | 9.518 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 -919.3056 -919.3056 8.5494375 72.580285 4.0694039 -4793.7044 -4793.7044 73.724282 -14506.179 51.341218 2.2748922 240.35874 Loop time of 9.53674e-07 on 1 procs for 0 steps with 216 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2799 ave 2799 max 2799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13482 ave 13482 max 13482 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26964 ave 26964 max 26964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26964 Ave neighs/atom = 124.833 Neighbor list builds = 0 Dangerous builds = 0 216 -919.30560369183 eV 2.27489217594247 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00