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 -44.2304 0) to (6.25461 44.2304 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.25461 5.8969 5.10686 Created 122 atoms create_atoms CPU = 0.000226021 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.25461 5.8969 5.10686 Created 122 atoms create_atoms CPU = 9.58443e-05 secs 122 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 = 2 27 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 = 236 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 = 2 27 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) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -993.98533 0 -993.98533 -8644.8162 346 0 -1001.1971 0 -1001.1971 -21788.441 Loop time of 4.23599 on 1 procs for 346 steps with 236 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -993.98532813 -1001.19617705 -1001.19710954 Force two-norm initial, final = 5.14872 0.0863294 Force max component initial, final = 2.23632 0.0158649 Final line search alpha, max atom move = 1 0.0158649 Iterations, force evaluations = 346 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2081 | 4.2081 | 4.2081 | 0.0 | 99.34 Neigh | 0.0071156 | 0.0071156 | 0.0071156 | 0.0 | 0.17 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00704 | | | 0.17 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13289 ave 13289 max 13289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26578 ave 26578 max 26578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26578 Ave neighs/atom = 112.619 Neighbor list builds = 8 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 : 346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.89 | 10.89 | 10.89 Mbytes Step Temp E_pair E_mol TotEng Press Volume 346 0 -1001.1971 0 -1001.1971 -21788.441 2825.5612 369 0 -1002.4208 0 -1002.4208 -4428.8686 2792.8661 Loop time of 0.16836 on 1 procs for 23 steps with 236 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1001.19710954 -1002.41980831 -1002.42075139 Force two-norm initial, final = 96.9881 0.460068 Force max component initial, final = 94.4193 0.120994 Final line search alpha, max atom move = 0.000501915 6.07284e-05 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16659 | 0.16659 | 0.16659 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001355 | | | 0.80 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13228 ave 13228 max 13228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26456 ave 26456 max 26456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26456 Ave neighs/atom = 112.102 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 = 2 27 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) = 9.767 | 9.767 | 9.767 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1002.4208 0 -1002.4208 -4428.8686 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13380 ave 13380 max 13380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26760 ave 26760 max 26760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26760 Ave neighs/atom = 113.39 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) = 9.767 | 9.767 | 9.767 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 -1002.4208 -1002.4208 6.3242147 88.46071 4.9922127 -4428.8686 -4428.8686 -70.182543 -13199.832 -16.590898 2.425985 328.62774 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 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: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13380 ave 13380 max 13380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26760 ave 26760 max 26760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26760 Ave neighs/atom = 113.39 Neighbor list builds = 0 Dangerous builds = 0 236 -1002.42075139282 eV 2.42598502635803 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04