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_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.88865 2.88865 2.88865 Created orthogonal box = (0 -45.4933 0) to (27.8571 45.4933 7.07571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.49308 4.4023 4.71714 Created 750 atoms create_atoms CPU = 0.000304937 secs 750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.49308 4.4023 4.71714 Created 750 atoms create_atoms CPU = 0.000192881 secs 750 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1476 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6090.7106 0 -6090.7106 3695.0444 48 0 -6138.9751 0 -6138.9751 -9371.9856 Loop time of 3.18938 on 1 procs for 48 steps with 1476 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 = -6090.7105794 -6138.97044172 -6138.97513607 Force two-norm initial, final = 54.1949 0.254258 Force max component initial, final = 9.71825 0.016436 Final line search alpha, max atom move = 1 0.016436 Iterations, force evaluations = 48 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.184 | 3.184 | 3.184 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025573 | 0.0025573 | 0.0025573 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002786 | | | 0.09 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4203 ave 4203 max 4203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84660 ave 84660 max 84660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84660 Ave neighs/atom = 57.3577 Neighbor list builds = 0 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.478 | 4.478 | 4.478 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -6138.9751 0 -6138.9751 -9371.9856 17934.255 52 0 -6139.2773 0 -6139.2773 -395.23716 17842.693 Loop time of 0.201799 on 1 procs for 4 steps with 1476 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6138.97513607 -6139.27713448 -6139.2772743 Force two-norm initial, final = 167.074 0.613517 Force max component initial, final = 118.359 0.11234 Final line search alpha, max atom move = 0.000556227 6.24864e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20106 | 0.20106 | 0.20106 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005894 | | | 0.29 Nlocal: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84888 ave 84888 max 84888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84888 Ave neighs/atom = 57.5122 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 35 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton 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) = 4.109 | 4.109 | 4.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6139.2773 0 -6139.2773 -395.23716 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1476 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84936 ave 84936 max 84936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84936 Ave neighs/atom = 57.5447 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) = 4.109 | 4.109 | 4.109 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 -6139.2773 -6139.2773 27.78187 90.986653 7.0586432 -395.23716 -395.23716 8.1505635 -1183.7989 -10.063183 2.2895936 929.31152 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1476 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: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42468 ave 42468 max 42468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84936 ave 84936 max 84936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84936 Ave neighs/atom = 57.5447 Neighbor list builds = 0 Dangerous builds = 0 1476 -6139.27727430368 eV 2.28959359841907 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03