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 -46.9242 0) to (27.0896 46.9242 6.27002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.80491 5.58578 6.27002 Created 676 atoms create_atoms CPU = 0.000517845 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.80491 5.58578 6.27002 Created 676 atoms create_atoms CPU = 0.000396967 secs 676 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXitqTDg/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXitqTDg/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 = 8 27 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 20 atoms, new total = 1332 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 = 8 27 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) = 14.22 | 14.22 | 14.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4671.2935 0 -4671.2935 4091.0088 47 0 -4697.6132 0 -4697.6132 -6339.3936 Loop time of 2.52191 on 1 procs for 47 steps with 1332 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 = -4671.29349459 -4697.60887635 -4697.61324196 Force two-norm initial, final = 42.6765 0.184609 Force max component initial, final = 8.92509 0.0327249 Final line search alpha, max atom move = 1 0.0327249 Iterations, force evaluations = 47 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5155 | 2.5155 | 2.5155 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002696 | | | 0.11 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6418 ave 6418 max 6418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87968 ave 87968 max 87968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175936 ave 175936 max 175936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175936 Ave neighs/atom = 132.084 Neighbor list builds = 0 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -4697.6132 0 -4697.6132 -6339.3936 15940.374 50 0 -4697.7082 0 -4697.7082 -1661.6488 15885.647 Loop time of 0.195387 on 1 procs for 3 steps with 1332 atoms 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4697.61324196 -4697.70800411 -4697.70815317 Force two-norm initial, final = 76.8146 0.193796 Force max component initial, final = 59.8435 0.0274119 Final line search alpha, max atom move = 0.00064189 1.75954e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19432 | 0.19432 | 0.19432 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008254 | | | 0.42 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87984 ave 87984 max 87984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175968 ave 175968 max 175968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175968 Ave neighs/atom = 132.108 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 = 8 27 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) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4697.7082 0 -4697.7082 -1661.6488 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88016 ave 88016 max 88016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176032 ave 176032 max 176032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176032 Ave neighs/atom = 132.156 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) = 13.1 | 13.1 | 13.1 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 -4697.7082 -4697.7082 27.051771 93.848365 6.2572355 -1661.6488 -1661.6488 -2.4423193 -4983.6921 1.1880364 2.320821 793.82891 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1332 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: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6376 ave 6376 max 6376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88016 ave 88016 max 88016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176032 ave 176032 max 176032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176032 Ave neighs/atom = 132.156 Neighbor list builds = 0 Dangerous builds = 0 1332 -4697.7081531686 eV 2.32082103436275 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02