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 = 3.6111 3.6111 3.6111 Created orthogonal box = (0 -62.5497 0) to (25.5343 62.5497 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.12824 5.42066 5.8969 Created 1207 atoms create_atoms CPU = 0.000475168 secs 1207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.12824 5.42066 5.8969 Created 1207 atoms create_atoms CPU = 0.000324011 secs 1207 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 37 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 30 atoms, new total = 2384 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 37 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) = 17.82 | 17.82 | 17.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10020.384 0 -10020.384 5232.7026 680 0 -10130.906 0 -10130.906 -9718.5665 Loop time of 74.0291 on 1 procs for 680 steps with 2384 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 = -10020.3835659 -10130.895982 -10130.9058748 Force two-norm initial, final = 56.4578 0.301642 Force max component initial, final = 7.98243 0.0564121 Final line search alpha, max atom move = 0.685164 0.0386516 Iterations, force evaluations = 680 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.675 | 73.675 | 73.675 | 0.0 | 99.52 Neigh | 0.21216 | 0.21216 | 0.21216 | 0.0 | 0.29 Comm | 0.071879 | 0.071879 | 0.071879 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07047 | | | 0.10 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149739 ave 149739 max 149739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299478 ave 299478 max 299478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299478 Ave neighs/atom = 125.62 Neighbor list builds = 23 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 : 680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.82 | 17.82 | 17.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 680 0 -10130.906 0 -10130.906 -9718.5665 28254.937 706 0 -10142.662 0 -10142.662 9454.5901 27923.975 Loop time of 1.67359 on 1 procs for 26 steps with 2384 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10130.9058748 -10142.6589593 -10142.6617035 Force two-norm initial, final = 900.235 19.4166 Force max component initial, final = 894.943 15.0303 Final line search alpha, max atom move = 0.0120883 0.18169 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.666 | 1.666 | 1.666 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006217 | | | 0.37 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149799 ave 149799 max 149799 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299598 ave 299598 max 299598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299598 Ave neighs/atom = 125.67 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 37 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) = 16.31 | 16.31 | 16.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10142.662 0 -10142.662 9454.5901 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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 | | 1.192e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7761 ave 7761 max 7761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143267 ave 143267 max 143267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286534 ave 286534 max 286534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286534 Ave neighs/atom = 120.19 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) = 16.31 | 16.31 | 16.31 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 -10142.662 -10142.662 24.907152 125.09934 8.9618596 9454.5901 9454.5901 841.19988 26812.667 709.90306 2.3709039 13975.066 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7761 ave 7761 max 7761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143267 ave 143267 max 143267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286534 ave 286534 max 286534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286534 Ave neighs/atom = 120.19 Neighbor list builds = 0 Dangerous builds = 0 2384 -10142.6617034507 eV 2.37090393085897 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:16