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 -40.9592 0) to (17.7343 40.9592 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.91144 5.11945 6.27002 Created 396 atoms create_atoms CPU = 0.000342846 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.91144 5.11945 6.27002 Created 396 atoms create_atoms CPU = 0.000197887 secs 396 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4DHPKE/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4DHPKE/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 = 6 24 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 40 atoms, new total = 752 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 = 6 24 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) = 12.71 | 12.71 | 12.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2639.5172 0 -2639.5172 -4751.5724 57 0 -2651.1612 0 -2651.1612 -19332.685 Loop time of 1.68236 on 1 procs for 57 steps with 752 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2639.51724239 -2651.15881503 -2651.16118885 Force two-norm initial, final = 9.23406 0.111391 Force max component initial, final = 1.98271 0.0100276 Final line search alpha, max atom move = 1 0.0100276 Iterations, force evaluations = 57 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6749 | 1.6749 | 1.6749 | 0.0 | 99.56 Neigh | 0.0021708 | 0.0021708 | 0.0021708 | 0.0 | 0.13 Comm | 0.0032012 | 0.0032012 | 0.0032012 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002099 | | | 0.12 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49460 ave 49460 max 49460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 98920 ave 98920 max 98920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98920 Ave neighs/atom = 131.543 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2651.1612 0 -2651.1612 -19332.685 9108.8873 65 0 -2651.6662 0 -2651.6662 -5328.4715 9013.2248 Loop time of 0.145675 on 1 procs for 8 steps with 752 atoms 103.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2651.16118885 -2651.66500954 -2651.66621925 Force two-norm initial, final = 129.487 0.208557 Force max component initial, final = 102.844 0.0268126 Final line search alpha, max atom move = 0.000197965 5.30797e-06 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14454 | 0.14454 | 0.14454 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008774 | | | 0.60 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49504 ave 49504 max 49504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99008 ave 99008 max 99008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99008 Ave neighs/atom = 131.66 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 = 6 24 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) = 11.59 | 11.59 | 11.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2651.6662 0 -2651.6662 -5328.4715 Loop time of 1.19209e-06 on 1 procs for 0 steps with 752 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 | | 1.192e-06 | | |100.00 Nlocal: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49520 ave 49520 max 49520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99040 ave 99040 max 99040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99040 Ave neighs/atom = 131.702 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) = 11.59 | 11.59 | 11.59 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 -2651.6662 -2651.6662 17.606588 81.91849 6.2491805 -5328.4715 -5328.4715 2.8118253 -15987.117 -1.1089397 2.4288393 621.85275 Loop time of 9.53674e-07 on 1 procs for 0 steps with 752 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: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49520 ave 49520 max 49520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99040 ave 99040 max 99040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99040 Ave neighs/atom = 131.702 Neighbor list builds = 0 Dangerous builds = 0 752 -2651.66621924529 eV 2.42883933105965 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01