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 -34.9065 0) to (42.7481 34.9065 7.07571) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.09913 4.30319 4.71714 Created 879 atoms create_atoms CPU = 0.000439882 secs 879 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.09913 4.30319 4.71714 Created 879 atoms create_atoms CPU = 0.000352859 secs 879 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 = 16 27 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 21 atoms, new total = 1737 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 = 16 27 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) = 4.919 | 4.919 | 4.919 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7059.197 0 -7059.197 20381.072 72 0 -7209.2583 0 -7209.2583 -6556.3113 Loop time of 5.61614 on 1 procs for 72 steps with 1737 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 = -7059.19699833 -7209.25198222 -7209.25825172 Force two-norm initial, final = 123.087 0.366855 Force max component initial, final = 16.6057 0.0831402 Final line search alpha, max atom move = 1 0.0831402 Iterations, force evaluations = 72 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6072 | 5.6072 | 5.6072 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004107 | 0.004107 | 0.004107 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004817 | | | 0.09 Nlocal: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4921 ave 4921 max 4921 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: 99210 ave 99210 max 99210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99210 Ave neighs/atom = 57.1157 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.919 | 4.919 | 4.919 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -7209.2583 0 -7209.2583 -6556.3113 21116.546 76 0 -7209.6015 0 -7209.6015 2260.1969 21014.565 Loop time of 0.265549 on 1 procs for 4 steps with 1737 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7209.25825172 -7209.60003877 -7209.6015311 Force two-norm initial, final = 192.796 1.00522 Force max component initial, final = 157.776 0.317577 Final line search alpha, max atom move = 0.000148766 4.72447e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26458 | 0.26458 | 0.26458 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007982 | | | 0.30 Nlocal: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872 ave 4872 max 4872 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: 99474 ave 99474 max 99474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99474 Ave neighs/atom = 57.2677 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 = 16 27 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) = 4.55 | 4.55 | 4.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7209.6015 0 -7209.6015 2260.1969 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1737 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: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4882 ave 4882 max 4882 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: 99490 ave 99490 max 99490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99490 Ave neighs/atom = 57.2769 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) = 4.55 | 4.55 | 4.55 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 -7209.6015 -7209.6015 42.610437 69.813055 7.0642777 2260.1969 2260.1969 -14.860615 6819.6246 -24.173372 2.2471758 1599.0711 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1737 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: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4882 ave 4882 max 4882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49745 ave 49745 max 49745 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99490 ave 99490 max 99490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99490 Ave neighs/atom = 57.2769 Neighbor list builds = 0 Dangerous builds = 0 1737 -7209.601531101 eV 2.24717578696208 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06