LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 2.8886457 2.8886457 2.8886457 Created orthogonal box = (0.0000000 -29.458522 0.0000000) to (25.511828 29.458522 5.0032811) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5790461 4.5320802 5.0032811 Created 310 atoms using lattice units in orthogonal box = (0.0000000 -29.458522 0.0000000) to (25.511828 29.458522 5.0032811) create_atoms CPU = 0.001 seconds 310 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5790461 4.5320802 5.0032811 Created 317 atoms using lattice units in orthogonal box = (0.0000000 -29.458522 0.0000000) to (25.511828 29.458522 5.0032811) create_atoms CPU = 0.001 seconds 317 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 = 10 23 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 0 atoms, new total = 627 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_473463498269_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 10 23 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) = 4.359 | 4.359 | 4.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2266.6584 0 -2266.6584 128751.57 64 0 -2597.7983 0 -2597.7983 16515.919 Loop time of 3.72247 on 1 procs for 64 steps with 627 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 = -2266.65839927204 -2597.79585674044 -2597.7983270605 Force two-norm initial, final = 796.10515 0.20643080 Force max component initial, final = 421.98861 0.026490799 Final line search alpha, max atom move = 1.0000000 0.026490799 Iterations, force evaluations = 64 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7114 | 3.7114 | 3.7114 | 0.0 | 99.70 Neigh | 0.0028606 | 0.0028606 | 0.0028606 | 0.0 | 0.08 Comm | 0.0036038 | 0.0036038 | 0.0036038 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004593 | | | 0.12 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2718.00 ave 2718 max 2718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35976.0 ave 35976 max 35976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35976 Ave neighs/atom = 57.377990 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.359 | 4.359 | 4.359 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -2597.7983 0 -2597.7983 16515.919 7520.3391 74 0 -2598.4422 0 -2598.4422 -148.38922 7586.6166 Loop time of 0.401349 on 1 procs for 10 steps with 627 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 = -2597.7983270605 -2598.44193419271 -2598.44219706496 Force two-norm initial, final = 156.74843 1.6076274 Force max component initial, final = 143.54006 0.76421990 Final line search alpha, max atom move = 0.00061361951 0.00046894024 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39935 | 0.39935 | 0.39935 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028195 | 0.00028195 | 0.00028195 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001713 | | | 0.43 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693.00 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36010.0 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 57.432217 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 = 10 23 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) = 3.990 | 3.990 | 3.990 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2598.4422 0 -2598.4422 -148.38922 Loop time of 2.26e-06 on 1 procs for 0 steps with 627 atoms 177.0% 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 | | 2.26e-06 | | |100.00 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693.00 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35968.0 ave 35968 max 35968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35968 Ave neighs/atom = 57.365231 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) = 3.990 | 3.990 | 3.990 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 -2598.4422 -2598.4422 25.494082 59.457555 5.0049727 -148.38922 -148.38922 -122.88315 -162.87209 -159.41243 2.3155809 665.33902 Loop time of 2.182e-06 on 1 procs for 0 steps with 627 atoms 183.3% 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 | | 2.182e-06 | | |100.00 Nlocal: 627.000 ave 627 max 627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2693.00 ave 2693 max 2693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17984.0 ave 17984 max 17984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35968.0 ave 35968 max 35968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35968 Ave neighs/atom = 57.365231 Neighbor list builds = 0 Dangerous builds = 0 627 -2598.44219706496 eV 2.31558093836663 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04