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 -71.4997 0) to (43.7822 71.4997 8.84535) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06325 5.10686 5.8969 Created 2358 atoms create_atoms CPU = 0.000732899 secs 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06325 5.10686 5.8969 Created 2358 atoms create_atoms CPU = 0.000561953 secs 2358 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 = 13 43 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 54 atoms, new total = 4662 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 = 13 43 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) = 33.95 | 33.95 | 33.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19638.456 0 -19638.456 -326.26026 126 0 -19729.772 0 -19729.772 -9458.9447 Loop time of 24.482 on 1 procs for 126 steps with 4662 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 = -19638.4564337 -19729.7527021 -19729.7719102 Force two-norm initial, final = 59.5777 0.589865 Force max component initial, final = 7.12712 0.0792999 Final line search alpha, max atom move = 0.935785 0.0742077 Iterations, force evaluations = 126 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.365 | 24.365 | 24.365 | 0.0 | 99.52 Neigh | 0.071969 | 0.071969 | 0.071969 | 0.0 | 0.29 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02381 | | | 0.10 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12526 ave 12526 max 12526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288690 ave 288690 max 288690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 577380 ave 577380 max 577380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577380 Ave neighs/atom = 123.848 Neighbor list builds = 4 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 : 126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 33.95 | 33.95 | 33.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 126 0 -19729.772 0 -19729.772 -9458.9447 55379.276 132 0 -19730.585 0 -19730.585 -3243.8979 55174.41 Loop time of 0.915414 on 1 procs for 6 steps with 4662 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19729.7719102 -19730.5834511 -19730.5845865 Force two-norm initial, final = 359.426 5.43395 Force max component initial, final = 346.129 5.10807 Final line search alpha, max atom move = 6.72234e-05 0.000343382 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91199 | 0.91199 | 0.91199 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002823 | | | 0.31 Nlocal: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12511 ave 12511 max 12511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290262 ave 290262 max 290262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 580524 ave 580524 max 580524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 580524 Ave neighs/atom = 124.523 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 = 13 43 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) = 30.94 | 30.94 | 30.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19730.585 0 -19730.585 -3243.8979 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4662 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12495 ave 12495 max 12495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293034 ave 293034 max 293034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586068 ave 586068 max 586068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586068 Ave neighs/atom = 125.712 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) = 30.94 | 30.94 | 30.94 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 -19730.585 -19730.585 43.564144 142.99943 8.8567464 -3243.8979 -3243.8979 -49.094526 -9831.1206 148.52141 2.2038185 2739.4842 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4662 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: 4662 ave 4662 max 4662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12495 ave 12495 max 12495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293034 ave 293034 max 293034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586068 ave 586068 max 586068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586068 Ave neighs/atom = 125.712 Neighbor list builds = 0 Dangerous builds = 0 4662 -19730.5845864708 eV 2.20381850869686 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25