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 -43.7442 0) to (53.5711 43.7442 8.86715) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13696 5.39268 5.91144 Created 1754 atoms create_atoms CPU = 0.000734091 secs 1754 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13696 5.39268 5.91144 Created 1754 atoms create_atoms CPU = 0.000589848 secs 1754 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbsk8gW/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXbsk8gW/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 = 16 25 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 52 atoms, new total = 3456 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 = 16 25 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) = 20.88 | 20.88 | 20.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12130.975 0 -12130.975 -871.90441 63 0 -12195.375 0 -12195.375 -13669.333 Loop time of 8.60367 on 1 procs for 63 steps with 3456 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12130.9750874 -12195.3641608 -12195.3750967 Force two-norm initial, final = 43.447 0.31042 Force max component initial, final = 7.18906 0.0415594 Final line search alpha, max atom move = 1 0.0415594 Iterations, force evaluations = 63 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5779 | 8.5779 | 8.5779 | 0.0 | 99.70 Neigh | 0.010861 | 0.010861 | 0.010861 | 0.0 | 0.13 Comm | 0.0069659 | 0.0069659 | 0.0069659 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007912 | | | 0.09 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9542 ave 9542 max 9542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227640 ave 227640 max 227640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455280 ave 455280 max 455280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455280 Ave neighs/atom = 131.736 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.9 | 20.9 | 20.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -12195.375 0 -12195.375 -13669.333 41559.064 68 0 -12196.791 0 -12196.791 -2243.3525 41206.599 Loop time of 0.484163 on 1 procs for 5 steps with 3456 atoms 101.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12195.3750967 -12196.782565 -12196.7905555 Force two-norm initial, final = 468.74 4.40921 Force max component initial, final = 331.651 3.54982 Final line search alpha, max atom move = 3.46235e-05 0.000122907 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48214 | 0.48214 | 0.48214 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001633 | | | 0.34 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9590 ave 9590 max 9590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227900 ave 227900 max 227900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455800 ave 455800 max 455800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455800 Ave neighs/atom = 131.887 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 = 16 25 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) = 19.79 | 19.79 | 19.79 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12196.791 0 -12196.791 -2243.3525 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228138 ave 228138 max 228138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456276 ave 456276 max 456276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456276 Ave neighs/atom = 132.024 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) = 19.79 | 19.79 | 19.79 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 -12196.791 -12196.791 53.336897 87.488493 8.8305568 -2243.3525 -2243.3525 -99.1821 -6768.3282 137.45285 2.2649718 1539.1597 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228138 ave 228138 max 228138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456276 ave 456276 max 456276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456276 Ave neighs/atom = 132.024 Neighbor list builds = 0 Dangerous builds = 0 3456 -12196.7905554744 eV 2.2649717977222 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09