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 -44.3751 0) to (22.1857 44.3751 3.64731) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1973 4.1973 3.64731 Created 298 atoms create_atoms CPU = 0.000212908 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1973 4.1973 3.64731 Created 298 atoms create_atoms CPU = 9.10759e-05 secs 298 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 = 9 34 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 8 atoms, new total = 588 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 = 9 34 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) = 4.349 | 4.349 | 4.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2405.9343 0 -2405.9343 11595.859 43 0 -2427.9986 0 -2427.9986 -2746.8796 Loop time of 0.742952 on 1 procs for 43 steps with 588 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2405.93428194 -2427.99653125 -2427.99862819 Force two-norm initial, final = 34.2738 0.16052 Force max component initial, final = 8.64705 0.0245782 Final line search alpha, max atom move = 1 0.0245782 Iterations, force evaluations = 43 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7402 | 0.7402 | 0.7402 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015175 | 0.0015175 | 0.0015175 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001234 | | | 0.17 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2791 ave 2791 max 2791 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: 31448 ave 31448 max 31448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31448 Ave neighs/atom = 53.483 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.349 | 4.349 | 4.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -2427.9986 0 -2427.9986 -2746.8796 7181.4892 46 0 -2428.018 0 -2428.018 -1111.6269 7174.1843 Loop time of 0.0496969 on 1 procs for 3 steps with 588 atoms 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2427.99862819 -2428.01651471 -2428.01797715 Force two-norm initial, final = 15.8848 0.930402 Force max component initial, final = 15.7516 0.696866 Final line search alpha, max atom move = 0.000420827 0.00029326 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049313 | 0.049313 | 0.049313 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000294 | | | 0.59 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2823 ave 2823 max 2823 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: 31500 ave 31500 max 31500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31500 Ave neighs/atom = 53.5714 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 = 9 34 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) = 3.981 | 3.981 | 3.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2428.018 0 -2428.018 -1111.6269 Loop time of 1.19209e-06 on 1 procs for 0 steps with 588 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 | | 1.192e-06 | | |100.00 Nlocal: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2823 ave 2823 max 2823 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: 31500 ave 31500 max 31500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31500 Ave neighs/atom = 53.5714 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) = 3.981 | 3.981 | 3.981 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 -2428.018 -2428.018 22.127958 88.750113 3.6531061 -1111.6269 -1111.6269 -155.22277 -3047.6464 -132.01138 2.3332693 91.028828 Loop time of 9.53674e-07 on 1 procs for 0 steps with 588 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2823 ave 2823 max 2823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15750 ave 15750 max 15750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31500 ave 31500 max 31500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31500 Ave neighs/atom = 53.5714 Neighbor list builds = 0 Dangerous builds = 0 588 -2428.01797714817 eV 2.33326930702413 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00