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 -42.0897 0) to (14.8799 42.0897 4.04981) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.85776 4.67631 4.04981 Created 218 atoms create_atoms CPU = 0.000310898 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.85776 4.67631 4.04981 Created 218 atoms create_atoms CPU = 0.000147104 secs 218 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 = 5 25 2 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 = 428 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 = 5 25 2 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) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1810.1722 0 -1810.1722 8482.5847 25 0 -1826.727 0 -1826.727 -7373.6356 Loop time of 0.647087 on 1 procs for 25 steps with 428 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1810.17218207 -1826.72567871 -1826.72697201 Force two-norm initial, final = 34.4865 0.110677 Force max component initial, final = 11.1439 0.0264292 Final line search alpha, max atom move = 1 0.0264292 Iterations, force evaluations = 25 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64545 | 0.64545 | 0.64545 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006397 | | | 0.10 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23726 ave 23726 max 23726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47452 ave 47452 max 47452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47452 Ave neighs/atom = 110.869 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -1826.727 0 -1826.727 -7373.6356 5072.7234 27 0 -1826.7472 0 -1826.7472 -3069.3349 5059.8363 Loop time of 0.0451078 on 1 procs for 2 steps with 428 atoms 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1826.72697201 -1826.74592064 -1826.74717931 Force two-norm initial, final = 22.6614 1.49243 Force max component initial, final = 16.6627 1.33367 Final line search alpha, max atom move = 0.000205653 0.000274275 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044838 | 0.044838 | 0.044838 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001867 | | | 0.41 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3826 ave 3826 max 3826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23870 ave 23870 max 23870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47740 ave 47740 max 47740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47740 Ave neighs/atom = 111.542 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 = 5 25 2 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) = 9.982 | 9.982 | 9.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1826.7472 0 -1826.7472 -3069.3349 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23876 ave 23876 max 23876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47752 ave 47752 max 47752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47752 Ave neighs/atom = 111.57 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) = 9.982 | 9.982 | 9.982 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 -1826.7472 -1826.7472 14.858846 84.179378 4.0452527 -3069.3349 -3069.3349 -207.95018 -9421.8825 421.82784 2.294478 317.26887 Loop time of 1.90735e-06 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23876 ave 23876 max 23876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47752 ave 47752 max 47752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47752 Ave neighs/atom = 111.57 Neighbor list builds = 0 Dangerous builds = 0 428 -1826.74717931326 eV 2.29447797833337 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00