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 -64.6907 0) to (45.7407 64.6907 5.0823) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2117 5.98955 5.0823 Created 1299 atoms create_atoms CPU = 0.0010891 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2117 5.98955 5.0823 Created 1299 atoms create_atoms CPU = 0.000946045 secs 1299 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXogU6HH/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXogU6HH/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 = 14 37 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 16 atoms, new total = 2582 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 = 14 37 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) = 18.6 | 18.6 | 18.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10825.342 0 -10825.342 32363.033 105 0 -11009.862 0 -11009.862 -3598.444 Loop time of 10.8175 on 1 procs for 105 steps with 2582 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 = -10825.3415144 -11009.8507123 -11009.8616566 Force two-norm initial, final = 248.455 0.335311 Force max component initial, final = 57.884 0.0652026 Final line search alpha, max atom move = 1 0.0652026 Iterations, force evaluations = 105 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.77 | 10.77 | 10.77 | 0.0 | 99.56 Neigh | 0.017994 | 0.017994 | 0.017994 | 0.0 | 0.17 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01213 | | | 0.11 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12354 ave 12354 max 12354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171678 ave 171678 max 171678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343356 ave 343356 max 343356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343356 Ave neighs/atom = 132.981 Neighbor list builds = 2 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.6 | 18.6 | 18.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -11009.862 0 -11009.862 -3598.444 30077.045 106 0 -11009.864 0 -11009.864 -4097.0174 30086.358 Loop time of 0.144967 on 1 procs for 1 steps with 2582 atoms 103.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11009.8616566 -11009.8616566 -11009.8635803 Force two-norm initial, final = 15.5743 3.93288 Force max component initial, final = 14.8823 3.76 Final line search alpha, max atom move = 6.71939e-05 0.000252649 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14429 | 0.14429 | 0.14429 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004852 | | | 0.33 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12370 ave 12370 max 12370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171700 ave 171700 max 171700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343400 ave 343400 max 343400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343400 Ave neighs/atom = 132.998 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 = 14 37 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) = 17.48 | 17.48 | 17.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11009.864 0 -11009.864 -4097.0174 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12370 ave 12370 max 12370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171700 ave 171700 max 171700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343400 ave 343400 max 343400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343400 Ave neighs/atom = 132.998 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) = 17.48 | 17.48 | 17.48 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 -11009.864 -11009.864 45.751536 129.38144 5.0826708 -4097.0174 -4097.0174 58.786626 -12149.595 -200.24422 2.3852208 1834.821 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12370 ave 12370 max 12370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171700 ave 171700 max 171700 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343400 ave 343400 max 343400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343400 Ave neighs/atom = 132.998 Neighbor list builds = 0 Dangerous builds = 0 2582 -11009.8635803462 eV 2.38522083635435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11