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 -39.3709 0) to (8.03582 39.3709 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.82149 5.24898 5.86854 Created 242 atoms create_atoms CPU = 0.000281096 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.82149 5.24898 5.86854 Created 242 atoms create_atoms CPU = 0.000132084 secs 242 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkscFyI/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXkscFyI/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 = 3 23 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 6 atoms, new total = 478 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 = 3 23 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) = 11.59 | 11.59 | 11.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1963.3987 0 -1963.3987 71261.485 59 0 -2032.9902 0 -2032.9902 744.08111 Loop time of 1.03378 on 1 procs for 59 steps with 478 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1963.3986555 -2032.98812508 -2032.99015581 Force two-norm initial, final = 156.167 0.168803 Force max component initial, final = 50.2829 0.0345003 Final line search alpha, max atom move = 1 0.0345003 Iterations, force evaluations = 59 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00247 | 0.00247 | 0.00247 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001658 | | | 0.16 Nlocal: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3589 ave 3589 max 3589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31646 ave 31646 max 31646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63292 ave 63292 max 63292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63292 Ave neighs/atom = 132.41 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.59 | 11.59 | 11.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -2032.9902 0 -2032.9902 744.08111 5570.0221 61 0 -2032.997 0 -2032.997 -1217.0255 5576.7409 Loop time of 0.056313 on 1 procs for 2 steps with 478 atoms 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2032.99015581 -2032.99609404 -2032.99704063 Force two-norm initial, final = 11.5358 0.178209 Force max component initial, final = 10.766 0.0381529 Final line search alpha, max atom move = 0.000373165 1.42374e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055819 | 0.055819 | 0.055819 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003788 | | | 0.67 Nlocal: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3498 ave 3498 max 3498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31626 ave 31626 max 31626 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63252 ave 63252 max 63252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63252 Ave neighs/atom = 132.326 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 = 3 23 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) = 10.46 | 10.46 | 10.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2032.997 0 -2032.997 -1217.0255 Loop time of 9.53674e-07 on 1 procs for 0 steps with 478 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: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3483 ave 3483 max 3483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31620 ave 31620 max 31620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63240 ave 63240 max 63240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63240 Ave neighs/atom = 132.301 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) = 10.46 | 10.46 | 10.46 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 -2032.997 -2032.997 8.0464695 78.741848 8.8017594 -1217.0255 -1217.0255 -0.26228681 -3652.8354 2.0212453 2.3224193 264.07286 Loop time of 1.90735e-06 on 1 procs for 0 steps with 478 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: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3483 ave 3483 max 3483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31620 ave 31620 max 31620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63240 ave 63240 max 63240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63240 Ave neighs/atom = 132.301 Neighbor list builds = 0 Dangerous builds = 0 478 -2032.99704063143 eV 2.32241934786324 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01