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 -48.0283 0) to (29.409 48.0283 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.34709 5.45736 5.91144 Created 1068 atoms create_atoms CPU = 0.000539064 secs 1068 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.34709 5.45736 5.91144 Created 1068 atoms create_atoms CPU = 0.000379086 secs 1068 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuZfDAO/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuZfDAO/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 = 9 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 72 atoms, new total = 2064 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 = 9 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) = 16.54 | 16.54 | 16.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7240.8998 0 -7240.8998 -6251.0418 54 0 -7292.4024 0 -7292.4024 -28263.938 Loop time of 3.85741 on 1 procs for 54 steps with 2064 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7240.89977349 -7292.3979563 -7292.40241423 Force two-norm initial, final = 7.33146 0.15041 Force max component initial, final = 0.964039 0.0158754 Final line search alpha, max atom move = 1 0.0158754 Iterations, force evaluations = 54 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8346 | 3.8346 | 3.8346 | 0.0 | 99.41 Neigh | 0.014815 | 0.014815 | 0.014815 | 0.0 | 0.38 Comm | 0.0039501 | 0.0039501 | 0.0039501 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004048 | | | 0.10 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6915 ave 6915 max 6915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136465 ave 136465 max 136465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272930 ave 272930 max 272930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272930 Ave neighs/atom = 132.234 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.6 | 16.6 | 16.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -7292.4024 0 -7292.4024 -28263.938 25049.114 64 0 -7295.5401 0 -7295.5401 -6854.7506 24643.276 Loop time of 0.585243 on 1 procs for 10 steps with 2064 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 = -7292.40241423 -7295.53886697 -7295.54014101 Force two-norm initial, final = 536.08 0.517545 Force max component initial, final = 397.573 0.0511061 Final line search alpha, max atom move = 0.000174227 8.90408e-06 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58254 | 0.58254 | 0.58254 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00216 | | | 0.37 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6892 ave 6892 max 6892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137136 ave 137136 max 137136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274272 ave 274272 max 274272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274272 Ave neighs/atom = 132.884 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 = 9 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) = 15.48 | 15.48 | 15.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7295.5401 0 -7295.5401 -6854.7506 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274554 ave 274554 max 274554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274554 Ave neighs/atom = 133.02 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) = 15.48 | 15.48 | 15.48 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 -7295.5401 -7295.5401 29.139082 96.056694 8.8043021 -6854.7506 -6854.7506 2.3850008 -20565.078 -1.5583513 2.4311791 651.40463 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6979 ave 6979 max 6979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137277 ave 137277 max 137277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274554 ave 274554 max 274554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274554 Ave neighs/atom = 133.02 Neighbor list builds = 0 Dangerous builds = 0 2064 -7295.54014101426 eV 2.43117913133576 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04