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 = 3.64731 3.64731 3.64731 Created orthogonal box = (0 -37.199 0) to (18.5977 37.199 3.64731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.29177 4.29177 3.64731 Created 210 atoms create_atoms CPU = 0.000200033 secs 210 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.29177 4.29177 3.64731 Created 210 atoms create_atoms CPU = 6.69956e-05 secs 210 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 = 7 28 2 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 6 atoms, new total = 414 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 = 7 28 2 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) = 4.309 | 4.309 | 4.309 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1674.9087 0 -1674.9087 26231.091 58 0 -1706.9815 0 -1706.9815 3431.1216 Loop time of 0.79487 on 1 procs for 58 steps with 414 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 = -1674.90870856 -1706.97993085 -1706.98154037 Force two-norm initial, final = 46.6052 0.141842 Force max component initial, final = 12.573 0.033609 Final line search alpha, max atom move = 1 0.033609 Iterations, force evaluations = 58 108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79159 | 0.79159 | 0.79159 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001354 | | | 0.17 Nlocal: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2522 ave 2522 max 2522 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: 22084 ave 22084 max 22084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22084 Ave neighs/atom = 53.343 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1706.9815 0 -1706.9815 3431.1216 5046.5319 63 0 -1707.0255 0 -1707.0255 -1595.6664 5062.1722 Loop time of 0.042309 on 1 procs for 5 steps with 414 atoms 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1706.98154037 -1707.02453947 -1707.02553817 Force two-norm initial, final = 23.9855 2.50026 Force max component initial, final = 22.6081 2.43852 Final line search alpha, max atom move = 0.00032935 0.000803128 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041886 | 0.041886 | 0.041886 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003273 | | | 0.77 Nlocal: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554 ave 2554 max 2554 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: 22184 ave 22184 max 22184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22184 Ave neighs/atom = 53.5845 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 = 7 28 2 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) = 3.941 | 3.941 | 3.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1707.0255 0 -1707.0255 -1595.6664 Loop time of 1.90735e-06 on 1 procs for 0 steps with 414 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: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554 ave 2554 max 2554 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: 22168 ave 22168 max 22168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22168 Ave neighs/atom = 53.5459 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) = 3.941 | 3.941 | 3.941 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 -1707.0255 -1707.0255 18.575699 74.398061 3.6629428 -1595.6664 -1595.6664 -770.87908 -3850.3924 -165.72765 2.3112643 99.516404 Loop time of 1.90735e-06 on 1 procs for 0 steps with 414 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: 414 ave 414 max 414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554 ave 2554 max 2554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11084 ave 11084 max 11084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22168 ave 22168 max 22168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22168 Ave neighs/atom = 53.5459 Neighbor list builds = 0 Dangerous builds = 0 414 -1707.02553817258 eV 2.31126425332701 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00