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 -54.034 0) to (27.0156 54.034 2.86365) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9461 3.9461 2.86365 Created 357 atoms create_atoms CPU = 0.000187159 secs 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9461 3.9461 2.86365 Created 357 atoms create_atoms CPU = 8.10623e-05 secs 357 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 = 8 32 1 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 8 atoms, new total = 706 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 = 8 32 1 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) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2982.705 0 -2982.705 9121.5974 47 0 -3017.4358 0 -3017.4358 -8805.5654 Loop time of 2.01747 on 1 procs for 47 steps with 706 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 = -2982.70500727 -3017.4328677 -3017.43576135 Force two-norm initial, final = 82.4688 0.17113 Force max component initial, final = 34.3536 0.0312349 Final line search alpha, max atom move = 1 0.0312349 Iterations, force evaluations = 47 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0098 | 2.0098 | 2.0098 | 0.0 | 99.62 Neigh | 0.002708 | 0.002708 | 0.002708 | 0.0 | 0.13 Comm | 0.0033207 | 0.0033207 | 0.0033207 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001687 | | | 0.08 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6234 ave 6234 max 6234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39341 ave 39341 max 39341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78682 ave 78682 max 78682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78682 Ave neighs/atom = 111.448 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) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -3017.4358 0 -3017.4358 -8805.5654 8360.4739 53 0 -3017.6085 0 -3017.6085 100.61635 8316.4875 Loop time of 0.19575 on 1 procs for 6 steps with 706 atoms 102.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.43576135 -3017.60773302 -3017.60850004 Force two-norm initial, final = 73.7681 1.11966 Force max component initial, final = 64.9624 0.951589 Final line search alpha, max atom move = 0.000349854 0.000332917 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19463 | 0.19463 | 0.19463 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008414 | | | 0.43 Nlocal: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6494 ave 6494 max 6494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39331 ave 39331 max 39331 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78662 ave 78662 max 78662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78662 Ave neighs/atom = 111.419 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 = 8 32 1 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) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3017.6085 0 -3017.6085 100.61635 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6497 ave 6497 max 6497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39354 ave 39354 max 39354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78708 ave 78708 max 78708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78708 Ave neighs/atom = 111.484 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) = 10.6 | 10.6 | 10.6 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 -3017.6085 -3017.6085 27.019406 108.06805 2.8481761 100.61635 100.61635 183.35011 13.07958 105.41935 2.2843573 234.6033 Loop time of 9.53674e-07 on 1 procs for 0 steps with 706 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: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6497 ave 6497 max 6497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39354 ave 39354 max 39354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78708 ave 78708 max 78708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78708 Ave neighs/atom = 111.484 Neighbor list builds = 0 Dangerous builds = 0 706 -3017.60850004362 eV 2.28435732589664 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02