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 -42.5252 0) to (52.0781 42.5252 8.8028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95178 5.46706 5.86854 Created 1690 atoms create_atoms CPU = 0.000849009 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95178 5.46706 5.86854 Created 1690 atoms create_atoms CPU = 0.000711203 secs 1690 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXShuh1a/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXShuh1a/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 = 15 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 68 atoms, new total = 3312 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 = 15 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) = 20.58 | 20.58 | 20.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13918.826 0 -13918.826 13329.176 55 0 -14097.046 0 -14097.046 -18533.983 Loop time of 6.57017 on 1 procs for 55 steps with 3312 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 = -13918.8257935 -14097.0350176 -14097.0458991 Force two-norm initial, final = 135.873 0.278311 Force max component initial, final = 11.8281 0.0353393 Final line search alpha, max atom move = 1 0.0353393 Iterations, force evaluations = 55 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5468 | 6.5468 | 6.5468 | 0.0 | 99.64 Neigh | 0.010478 | 0.010478 | 0.010478 | 0.0 | 0.16 Comm | 0.0059135 | 0.0059135 | 0.0059135 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007025 | | | 0.11 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9286 ave 9286 max 9286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217973 ave 217973 max 217973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435946 ave 435946 max 435946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435946 Ave neighs/atom = 131.626 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.59 | 20.59 | 20.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -14097.046 0 -14097.046 -18533.983 38989.891 63 0 -14099.605 0 -14099.605 -2474.0339 38592.617 Loop time of 0.689002 on 1 procs for 8 steps with 3312 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 = -14097.0458991 -14099.5982549 -14099.6054377 Force two-norm initial, final = 655.565 6.71526 Force max component initial, final = 543.109 6.06406 Final line search alpha, max atom move = 4.24317e-05 0.000257309 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68588 | 0.68588 | 0.68588 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002581 | | | 0.37 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9523 ave 9523 max 9523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217577 ave 217577 max 217577 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435154 ave 435154 max 435154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435154 Ave neighs/atom = 131.387 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 = 15 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) = 19.47 | 19.47 | 19.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14099.605 0 -14099.605 -2474.0339 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9562 ave 9562 max 9562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218060 ave 218060 max 218060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436120 ave 436120 max 436120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436120 Ave neighs/atom = 131.679 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) = 19.47 | 19.47 | 19.47 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 -14099.605 -14099.605 51.701087 85.050341 8.7766443 -2474.0339 -2474.0339 -249.9278 -7053.9547 -118.21909 2.418656 2446.6053 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9562 ave 9562 max 9562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218060 ave 218060 max 218060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 436120 ave 436120 max 436120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436120 Ave neighs/atom = 131.679 Neighbor list builds = 0 Dangerous builds = 0 3312 -14099.6054376985 eV 2.41865599210054 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07