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 -62.2488 0) to (25.4115 62.2488 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09876 5.39459 5.86854 Created 1201 atoms create_atoms CPU = 0.000450134 secs 1201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09876 5.39459 5.86854 Created 1201 atoms create_atoms CPU = 0.000324011 secs 1201 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuWgac7/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuWgac7/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 = 8 36 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 18 atoms, new total = 2384 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 = 8 36 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) = 17.8 | 17.8 | 17.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10120.533 0 -10120.533 3875.6175 36 0 -10166.241 0 -10166.241 -8568.9051 Loop time of 3.01446 on 1 procs for 36 steps with 2384 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10120.5327094 -10166.2313213 -10166.2405558 Force two-norm initial, final = 51.3635 0.295627 Force max component initial, final = 12.2885 0.0372265 Final line search alpha, max atom move = 1 0.0372265 Iterations, force evaluations = 36 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9966 | 2.9966 | 2.9966 | 0.0 | 99.41 Neigh | 0.010856 | 0.010856 | 0.010856 | 0.0 | 0.36 Comm | 0.0033429 | 0.0033429 | 0.0033429 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003654 | | | 0.12 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8218 ave 8218 max 8218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158184 ave 158184 max 158184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316368 ave 316368 max 316368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316368 Ave neighs/atom = 132.705 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 : 36 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.81 | 17.81 | 17.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36 0 -10166.241 0 -10166.241 -8568.9051 27849.176 40 0 -10166.626 0 -10166.626 -932.99632 27716.3 Loop time of 0.34834 on 1 procs for 4 steps with 2384 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10166.2405558 -10166.6245084 -10166.6261551 Force two-norm initial, final = 219.238 0.318092 Force max component initial, final = 177.282 0.0373137 Final line search alpha, max atom move = 0.000124417 4.64245e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34668 | 0.34668 | 0.34668 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001331 | | | 0.38 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298 ave 8298 max 8298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158184 ave 158184 max 158184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316368 ave 316368 max 316368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316368 Ave neighs/atom = 132.705 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 = 8 36 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) = 16.68 | 16.68 | 16.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10166.626 0 -10166.626 -932.99632 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158283 ave 158283 max 158283 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316566 ave 316566 max 316566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316566 Ave neighs/atom = 132.788 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) = 16.68 | 16.68 | 16.68 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 -10166.626 -10166.626 25.331435 124.49762 8.7884934 -932.99632 -932.99632 1.1638125 -2799.1095 -1.043284 2.4126216 1052.1363 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158283 ave 158283 max 158283 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316566 ave 316566 max 316566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316566 Ave neighs/atom = 132.788 Neighbor list builds = 0 Dangerous builds = 0 2384 -10166.6261550785 eV 2.41262156423961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03