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 -49.1077 0) to (40.0929 49.1077 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72756 5.67865 6.61362 Created 1182 atoms create_atoms CPU = 0.00053215 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72756 5.67865 6.61362 Created 1182 atoms create_atoms CPU = 0.000382185 secs 1182 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdIa5MJ/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXdIa5MJ/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 = 12 29 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 46 atoms, new total = 2318 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 = 12 29 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) = 14.48 | 14.48 | 14.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7710.7934 0 -7710.7934 -1006.5923 58 0 -7740.6419 0 -7740.6419 -6704.4444 Loop time of 3.96214 on 1 procs for 58 steps with 2318 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 = -7710.79335044 -7740.63481505 -7740.64186018 Force two-norm initial, final = 19.9069 0.248614 Force max component initial, final = 4.1975 0.0395371 Final line search alpha, max atom move = 1 0.0395371 Iterations, force evaluations = 58 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9457 | 3.9457 | 3.9457 | 0.0 | 99.59 Neigh | 0.007149 | 0.007149 | 0.007149 | 0.0 | 0.18 Comm | 0.0042579 | 0.0042579 | 0.0042579 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005016 | | | 0.13 Nlocal: 2318 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6292 ave 6292 max 6292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90944 ave 90944 max 90944 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181888 ave 181888 max 181888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181888 Ave neighs/atom = 78.4676 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.51 | 14.51 | 14.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -7740.6419 0 -7740.6419 -6704.4444 39064.111 63 0 -7741.2383 0 -7741.2383 -978.7633 38767.74 Loop time of 0.332931 on 1 procs for 5 steps with 2318 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7740.64186018 -7741.23832082 -7741.23833471 Force two-norm initial, final = 220.884 0.477504 Force max component initial, final = 157.434 0.351675 Final line search alpha, max atom move = 0.00458925 0.00161393 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3312 | 0.3312 | 0.3312 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001411 | | | 0.42 Nlocal: 2318 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6307 ave 6307 max 6307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90656 ave 90656 max 90656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181312 ave 181312 max 181312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181312 Ave neighs/atom = 78.2192 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 = 12 29 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) = 13.44 | 13.44 | 13.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7741.2383 0 -7741.2383 -978.7633 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2318 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: 2318 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6316 ave 6316 max 6316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93352 ave 93352 max 93352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186704 ave 186704 max 186704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186704 Ave neighs/atom = 80.5453 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) = 13.44 | 13.44 | 13.44 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 -7741.2383 -7741.2383 39.943375 98.215361 9.8820334 -978.7633 -978.7633 -4.1155854 -2946.6519 14.477635 2.4605565 1760.9227 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2318 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: 2318 ave 2318 max 2318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6316 ave 6316 max 6316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93352 ave 93352 max 93352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186704 ave 186704 max 186704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186704 Ave neighs/atom = 80.5453 Neighbor list builds = 0 Dangerous builds = 0 2318 -7741.23833470933 eV 2.46055649003431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04