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 -32.2989 0) to (6.45921 32.2989 2.88865) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.87552 3.87552 2.88865 Created 51 atoms create_atoms CPU = 0.000127077 secs 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.87552 3.87552 2.88865 Created 51 atoms create_atoms CPU = 1.97887e-05 secs 51 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 = 3 25 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 4 atoms, new total = 98 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 = 3 25 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) = 4.234 | 4.234 | 4.234 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -405.33711 0 -405.33711 -13172.456 42 0 -406.65671 0 -406.65671 -24805.491 Loop time of 0.138823 on 1 procs for 42 steps with 98 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.337110983 -406.656308709 -406.656714048 Force two-norm initial, final = 3.39531 0.0725709 Force max component initial, final = 1.24438 0.0180172 Final line search alpha, max atom move = 1 0.0180172 Iterations, force evaluations = 42 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1379 | 0.1379 | 0.1379 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003467 | | | 0.25 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1271 ave 1271 max 1271 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: 5552 ave 5552 max 5552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5552 Ave neighs/atom = 56.6531 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.234 | 4.234 | 4.234 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -406.65671 0 -406.65671 -24805.491 1205.2903 53 0 -406.78407 0 -406.78407 -2822.5086 1189.2049 Loop time of 0.021589 on 1 procs for 11 steps with 98 atoms 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -406.656714048 -406.784001676 -406.784071799 Force two-norm initial, final = 26.0056 0.37606 Force max component initial, final = 19.4475 0.281646 Final line search alpha, max atom move = 0.00242686 0.000683515 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021264 | 0.021264 | 0.021264 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002434 | | | 1.13 Nlocal: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1271 ave 1271 max 1271 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: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5604 Ave neighs/atom = 57.1837 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 = 3 25 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) = 3.866 | 3.866 | 3.866 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -406.78407 0 -406.78407 -2822.5086 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1271 ave 1271 max 1271 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: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5604 Ave neighs/atom = 57.1837 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) = 3.866 | 3.866 | 3.866 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 -406.78407 -406.78407 6.4389177 64.597859 2.8590758 -2822.5086 -2822.5086 378.26068 -8917.2425 71.455902 2.4141702 71.750844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 98 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: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1271 ave 1271 max 1271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2802 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5604 ave 5604 max 5604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5604 Ave neighs/atom = 57.1837 Neighbor list builds = 0 Dangerous builds = 0 98 -406.784071799407 eV 2.41417018411045 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00