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_KimJungLee_2009_FeTiC__SM_531038274471_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 Created orthogonal box = (0 -45.0996 0) to (27.616 45.0996 7.01447) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.45419 4.3642 4.67631 Created 749 atoms create_atoms CPU = 0.00031209 secs 749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.45419 4.3642 4.67631 Created 749 atoms create_atoms CPU = 0.000198126 secs 749 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 27 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 23 atoms, new total = 1475 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 27 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) = 14.26 | 14.26 | 14.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6206.9493 0 -6206.9493 13752.835 106 0 -6301.8255 0 -6301.8255 -8988.7973 Loop time of 9.75699 on 1 procs for 106 steps with 1475 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 = -6206.94925255 -6301.82090557 -6301.8255346 Force two-norm initial, final = 117.121 0.221028 Force max component initial, final = 21.7708 0.0705216 Final line search alpha, max atom move = 1 0.0705216 Iterations, force evaluations = 106 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7379 | 9.7379 | 9.7379 | 0.0 | 99.80 Neigh | 0.005378 | 0.005378 | 0.005378 | 0.0 | 0.06 Comm | 0.007359 | 0.007359 | 0.007359 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00632 | | | 0.06 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82260 ave 82260 max 82260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164520 ave 164520 max 164520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164520 Ave neighs/atom = 111.539 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 : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.27 | 14.27 | 14.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -6301.8255 0 -6301.8255 -8988.7973 17472.635 110 0 -6302.1035 0 -6302.1035 -517.27688 17385.346 Loop time of 0.312011 on 1 procs for 4 steps with 1475 atoms 102.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6301.8255346 -6302.10162253 -6302.10352135 Force two-norm initial, final = 151.916 2.46418 Force max component initial, final = 124.319 2.20121 Final line search alpha, max atom move = 0.000116169 0.000255714 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31098 | 0.31098 | 0.31098 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008187 | | | 0.26 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82169 ave 82169 max 82169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164338 ave 164338 max 164338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164338 Ave neighs/atom = 111.416 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 27 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) = 13.14 | 13.14 | 13.14 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6302.1035 0 -6302.1035 -517.27688 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1475 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: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82208 ave 82208 max 82208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164416 ave 164416 max 164416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164416 Ave neighs/atom = 111.468 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) = 13.14 | 13.14 | 13.14 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 -6302.1035 -6302.1035 27.523387 90.199204 7.0029131 -517.27688 -517.27688 98.613692 -1852.9668 202.52246 2.2828729 1092.3189 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1475 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 | | 2.146e-06 | | |100.00 Nlocal: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82208 ave 82208 max 82208 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164416 ave 164416 max 164416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164416 Ave neighs/atom = 111.468 Neighbor list builds = 0 Dangerous builds = 0 1475 -6302.10352134621 eV 2.28287292620645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10