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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -48.9041 0) to (59.8901 48.9041 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74289 6.02878 6.60872 Created 1755 atoms create_atoms CPU = 0.000462055 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74289 6.02878 6.60872 Created 1755 atoms create_atoms CPU = 0.00039196 secs 1755 atoms in group lower Displacing atoms ... 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 28 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 42 atoms, new total = 3468 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 28 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) = 17.89 | 17.89 | 17.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11523.971 0 -11523.971 4061.2645 109 0 -11625.995 0 -11625.995 -5184.4267 Loop time of 11.6604 on 1 procs for 109 steps with 3468 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 = -11523.9710552 -11625.9862553 -11625.9953508 Force two-norm initial, final = 54.0465 0.284269 Force max component initial, final = 6.55374 0.0778314 Final line search alpha, max atom move = 0.970054 0.0755006 Iterations, force evaluations = 109 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.615 | 11.615 | 11.615 | 0.0 | 99.61 Neigh | 0.018736 | 0.018736 | 0.018736 | 0.0 | 0.16 Comm | 0.01188 | 0.01188 | 0.01188 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01445 | | | 0.12 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147735 ave 147735 max 147735 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295470 ave 295470 max 295470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295470 Ave neighs/atom = 85.199 Neighbor list builds = 2 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.9 | 17.9 | 17.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -11625.995 0 -11625.995 -5184.4267 58068.354 113 0 -11626.481 0 -11626.481 -834.07762 57741.802 Loop time of 0.331161 on 1 procs for 4 steps with 3468 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 = -11625.9953508 -11626.4763327 -11626.4812283 Force two-norm initial, final = 244.511 10.8162 Force max component initial, final = 190.268 10.7732 Final line search alpha, max atom move = 5.18708e-05 0.000558814 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32962 | 0.32962 | 0.32962 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001253 | | | 0.38 Nlocal: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8761 ave 8761 max 8761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147890 ave 147890 max 147890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295780 ave 295780 max 295780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295780 Ave neighs/atom = 85.2884 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 28 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) = 16.77 | 16.77 | 16.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11626.481 0 -11626.481 -834.07762 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3468 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: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148090 ave 148090 max 148090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296180 ave 296180 max 296180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296180 Ave neighs/atom = 85.4037 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) = 16.77 | 16.77 | 16.77 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 -11626.481 -11626.481 59.762646 97.808257 9.8783633 -834.07762 -834.07762 298.28996 -2825.5206 24.99781 2.4492382 2176.3422 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3468 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: 3468 ave 3468 max 3468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148090 ave 148090 max 148090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296180 ave 296180 max 296180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296180 Ave neighs/atom = 85.4037 Neighbor list builds = 0 Dangerous builds = 0 3468 -11626.4812282697 eV 2.4492382015107 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12