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 -36.1146 0) to (18.0555 36.1146 3.6111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.05554 5.05554 3.6111 Created 202 atoms create_atoms CPU = 0.000161171 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.05554 5.05554 3.6111 Created 202 atoms create_atoms CPU = 6.41346e-05 secs 202 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 = 6 22 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 2 atoms, new total = 402 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 = 6 22 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) = 11.05 | 11.05 | 11.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1642.038 0 -1642.038 56568.563 92 0 -1698.7964 0 -1698.7964 15631.275 Loop time of 1.50376 on 1 procs for 92 steps with 402 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1642.03798044 -1698.79488952 -1698.79636748 Force two-norm initial, final = 57.8484 0.130346 Force max component initial, final = 15.4186 0.044118 Final line search alpha, max atom move = 1 0.044118 Iterations, force evaluations = 92 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4952 | 1.4952 | 1.4952 | 0.0 | 99.43 Neigh | 0.002651 | 0.002651 | 0.002651 | 0.0 | 0.18 Comm | 0.0036998 | 0.0036998 | 0.0036998 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002198 | | | 0.15 Nlocal: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3738 ave 3738 max 3738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25063 ave 25063 max 25063 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50126 ave 50126 max 50126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50126 Ave neighs/atom = 124.692 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.05 | 11.05 | 11.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -1698.7964 0 -1698.7964 15631.275 4709.3551 112 0 -1699.43 0 -1699.43 -166.30396 4751.6832 Loop time of 0.169908 on 1 procs for 20 steps with 402 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 = -1698.79636748 -1699.42883796 -1699.43001708 Force two-norm initial, final = 69.5369 0.734231 Force max component initial, final = 68.6865 0.175055 Final line search alpha, max atom move = 0.000601295 0.00010526 Iterations, force evaluations = 20 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16816 | 0.16816 | 0.16816 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001345 | | | 0.79 Nlocal: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25118 ave 25118 max 25118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50236 ave 50236 max 50236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50236 Ave neighs/atom = 124.965 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 = 6 22 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) = 9.928 | 9.928 | 9.928 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1699.43 0 -1699.43 -166.30396 Loop time of 9.53674e-07 on 1 procs for 0 steps with 402 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: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46552 ave 46552 max 46552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46552 Ave neighs/atom = 115.801 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) = 9.928 | 9.928 | 9.928 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 -1699.43 -1699.43 17.864264 72.229193 3.682558 -166.30396 -166.30396 43.573806 -482.29241 -60.193261 2.2850944 155.9151 Loop time of 9.53674e-07 on 1 procs for 0 steps with 402 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: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23276 ave 23276 max 23276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46552 ave 46552 max 46552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46552 Ave neighs/atom = 115.801 Neighbor list builds = 0 Dangerous builds = 0 402 -1699.43001708018 eV 2.28509444759585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01