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 -42.1159 0) to (14.8889 42.1159 5.10686) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13074 6.19298 5.10686 Created 274 atoms create_atoms CPU = 0.000247955 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13074 6.19298 5.10686 Created 274 atoms create_atoms CPU = 0.00015521 secs 274 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 6 atoms, new total = 542 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) = 11.6 | 11.6 | 11.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2272.7866 0 -2272.7866 13499.954 604 0 -2307.0751 0 -2307.0751 -2378.5837 Loop time of 16.4873 on 1 procs for 604 steps with 542 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 = -2272.78661379 -2307.07284298 -2307.07514938 Force two-norm initial, final = 34.3426 0.156111 Force max component initial, final = 9.83478 0.0404857 Final line search alpha, max atom move = 1 0.0404857 Iterations, force evaluations = 604 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.411 | 16.411 | 16.411 | 0.0 | 99.54 Neigh | 0.024024 | 0.024024 | 0.024024 | 0.0 | 0.15 Comm | 0.031125 | 0.031125 | 0.031125 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02088 | | | 0.13 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30675 ave 30675 max 30675 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61350 ave 61350 max 61350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61350 Ave neighs/atom = 113.192 Neighbor list builds = 13 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 : 604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 604 0 -2307.0751 0 -2307.0751 -2378.5837 6404.6317 629 0 -2310.9647 0 -2310.9647 664.47262 6386.5532 Loop time of 0.476654 on 1 procs for 25 steps with 542 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2307.07514938 -2310.96399038 -2310.96470711 Force two-norm initial, final = 242.398 3.63321 Force max component initial, final = 193.51 3.53042 Final line search alpha, max atom move = 0.00476777 0.0168322 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47374 | 0.47374 | 0.47374 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002271 | | | 0.48 Nlocal: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3861 ave 3861 max 3861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30608 ave 30608 max 30608 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61216 ave 61216 max 61216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61216 Ave neighs/atom = 112.945 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) = 10.48 | 10.48 | 10.48 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2310.9647 0 -2310.9647 664.47262 Loop time of 1.90735e-06 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888 ave 3888 max 3888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30592 ave 30592 max 30592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61184 ave 61184 max 61184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61184 Ave neighs/atom = 112.886 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) = 10.48 | 10.48 | 10.48 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 -2310.9647 -2310.9647 15.205495 84.231789 4.9864324 664.47262 664.47262 -904.49621 2907.9904 -10.076334 2.3401542 903.29948 Loop time of 9.53674e-07 on 1 procs for 0 steps with 542 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: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888 ave 3888 max 3888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30592 ave 30592 max 30592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61184 ave 61184 max 61184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61184 Ave neighs/atom = 112.886 Neighbor list builds = 0 Dangerous builds = 0 542 -2310.96470710585 eV 2.34015421385944 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17