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 -48.9404 0) to (59.9345 48.9404 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74715 6.03325 6.61362 Created 1753 atoms create_atoms CPU = 0.000528097 secs 1753 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74715 6.03325 6.61362 Created 1753 atoms create_atoms CPU = 0.000398874 secs 1753 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXolJPnH/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXolJPnH/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 = 18 28 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 38 atoms, new total = 3468 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 = 18 28 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) = 17.16 | 17.16 | 17.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11519.686 0 -11519.686 1787.6208 64 0 -11589.25 0 -11589.25 -5128.6266 Loop time of 6.47988 on 1 procs for 64 steps with 3468 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11519.6861976 -11589.2389937 -11589.2495807 Force two-norm initial, final = 41.8109 0.287481 Force max component initial, final = 5.72006 0.0373364 Final line search alpha, max atom move = 0.680494 0.0254072 Iterations, force evaluations = 64 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4581 | 6.4581 | 6.4581 | 0.0 | 99.66 Neigh | 0.0074229 | 0.0074229 | 0.0074229 | 0.0 | 0.11 Comm | 0.0063024 | 0.0063024 | 0.0063024 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00808 | | | 0.12 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8347 ave 8347 max 8347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137433 ave 137433 max 137433 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274866 ave 274866 max 274866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274866 Ave neighs/atom = 79.2578 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.23 | 17.23 | 17.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -11589.25 0 -11589.25 -5128.6266 58197.57 68 0 -11589.748 0 -11589.748 -766.65876 57864.391 Loop time of 0.314117 on 1 procs for 4 steps with 3468 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 = -11589.2495807 -11589.7422519 -11589.7480395 Force two-norm initial, final = 245.328 10.5218 Force max component initial, final = 191.199 10.4767 Final line search alpha, max atom move = 4.39541e-05 0.000460492 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31264 | 0.31264 | 0.31264 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001206 | | | 0.38 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8373 ave 8373 max 8373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137191 ave 137191 max 137191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274382 ave 274382 max 274382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274382 Ave neighs/atom = 79.1182 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 = 18 28 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) = 16.17 | 16.17 | 16.17 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11589.748 0 -11589.748 -766.65876 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3468 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: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8373 ave 8373 max 8373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140310 ave 140310 max 140310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280620 ave 280620 max 280620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280620 Ave neighs/atom = 80.917 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) = 16.17 | 16.17 | 16.17 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 -11589.748 -11589.748 59.800925 97.880753 9.8856718 -766.65876 -766.65876 289.43621 -2563.984 -25.428503 2.5159244 1776.3204 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3468 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: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8373 ave 8373 max 8373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140310 ave 140310 max 140310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280620 ave 280620 max 280620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280620 Ave neighs/atom = 80.917 Neighbor list builds = 0 Dangerous builds = 0 3468 -11589.7480395167 eV 2.51592441603583 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07