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 -41.5943 0) to (29.409 41.5943 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45591 5.67145 5.11945 Created 532 atoms create_atoms CPU = 0.000380039 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45591 5.67145 5.11945 Created 532 atoms create_atoms CPU = 0.000252962 secs 532 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUv32iz/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXUv32iz/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 24 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 = 1048 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 24 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) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3660.9621 0 -3660.9621 9808.5999 47 0 -3694.5549 0 -3694.5549 -2993.4169 Loop time of 1.9104 on 1 procs for 47 steps with 1048 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 = -3660.96211259 -3694.55182509 -3694.55494198 Force two-norm initial, final = 40.338 0.143622 Force max component initial, final = 8.05979 0.0222066 Final line search alpha, max atom move = 1 0.0222066 Iterations, force evaluations = 47 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9019 | 1.9019 | 1.9019 | 0.0 | 99.56 Neigh | 0.002924 | 0.002924 | 0.002924 | 0.0 | 0.15 Comm | 0.0032907 | 0.0032907 | 0.0032907 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002276 | | | 0.12 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5695 ave 5695 max 5695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69060 ave 69060 max 69060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138120 ave 138120 max 138120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138120 Ave neighs/atom = 131.794 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -3694.5549 0 -3694.5549 -2993.4169 12524.703 49 0 -3694.5767 0 -3694.5767 -413.27489 12501.082 Loop time of 0.125607 on 1 procs for 2 steps with 1048 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 = -3694.55494198 -3694.57643018 -3694.57672762 Force two-norm initial, final = 32.7384 0.15796 Force max component initial, final = 23.5719 0.0292174 Final line search alpha, max atom move = 0.000688573 2.01183e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12488 | 0.12488 | 0.12488 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005498 | | | 0.44 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5703 ave 5703 max 5703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69136 ave 69136 max 69136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138272 ave 138272 max 138272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138272 Ave neighs/atom = 131.939 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 24 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) = 12.19 | 12.19 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3694.5767 0 -3694.5767 -413.27489 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69144 ave 69144 max 69144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138288 ave 138288 max 138288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138288 Ave neighs/atom = 131.954 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) = 12.19 | 12.19 | 12.19 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 -3694.5767 -3694.5767 29.375324 83.188507 5.1156591 -413.27489 -413.27489 1.1154235 -1238.3373 -2.6027838 2.3152652 384.79773 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69144 ave 69144 max 69144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138288 ave 138288 max 138288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138288 Ave neighs/atom = 131.954 Neighbor list builds = 0 Dangerous builds = 0 1048 -3694.57672761965 eV 2.31526524483216 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02