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_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6122691 3.6122691 3.6122691 Created orthogonal box = (0.0000000 -62.566335 0.0000000) to (25.542599 62.566335 8.8482160) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1302239 5.4224157 5.8988107 Created 1193 atoms using lattice units in orthogonal box = (0.0000000 -62.566335 0.0000000) to (25.542599 62.566335 8.8482160) create_atoms CPU = 0.002 seconds 1193 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1302239 5.4224157 5.8988107 Created 1201 atoms using lattice units in orthogonal box = (0.0000000 -62.566335 0.0000000) to (25.542599 62.566335 8.8482160) create_atoms CPU = 0.002 seconds 1201 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXN5C5P6/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 10 46 4 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 = 2394 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_958863895234_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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 10 46 4 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) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9774.2938 0 -9774.2938 51240.719 1059 0 -10269.918 0 -10269.918 -5992.1925 Loop time of 258.694 on 1 procs for 1059 steps with 2394 atoms 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9774.29377652669 -10269.9078967385 -10269.9177305696 Force two-norm initial, final = 680.53801 0.27828891 Force max component initial, final = 91.430587 0.053758694 Final line search alpha, max atom move = 1.0000000 0.053758694 Iterations, force evaluations = 1059 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.14 | 258.14 | 258.14 | 0.0 | 99.79 Neigh | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.05 Comm | 0.16309 | 0.16309 | 0.16309 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2607 | | | 0.10 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865.00 ave 5865 max 5865 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: 142538.0 ave 142538 max 142538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142538 Ave neighs/atom = 59.539683 Neighbor list builds = 10 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 : 1059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.976 | 4.976 | 4.976 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1059 0 -10269.918 0 -10269.918 -5992.1925 28280.789 1105 0 -10318.012 0 -10318.012 -5.2795436 28132.024 Loop time of 6.18789 on 1 procs for 46 steps with 2394 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10269.9177305697 -10318.003841233 -10318.0121980921 Force two-norm initial, final = 1688.6621 4.3834084 Force max component initial, final = 1231.8422 0.80785669 Final line search alpha, max atom move = 5.7786187e-05 4.6682958e-05 Iterations, force evaluations = 46 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1278 | 6.1278 | 6.1278 | 0.0 | 99.03 Neigh | 0.037439 | 0.037439 | 0.037439 | 0.0 | 0.61 Comm | 0.0028476 | 0.0028476 | 0.0028476 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01979 | | | 0.32 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5802.00 ave 5802 max 5802 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: 141046.0 ave 141046 max 141046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141046 Ave neighs/atom = 58.916458 Neighbor list builds = 2 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 10 46 4 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) = 4.606 | 4.606 | 4.606 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10318.012 0 -10318.012 -5.2795436 Loop time of 1.949e-06 on 1 procs for 0 steps with 2394 atoms 153.9% 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 | | 1.949e-06 | | |100.00 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782.00 ave 5782 max 5782 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: 139120.0 ave 139120 max 139120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139120 Ave neighs/atom = 58.111947 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) = 4.606 | 4.606 | 4.606 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 -10318.012 -10318.012 24.748264 122.8587 9.2523136 -5.2795436 -5.2795436 17.760343 14.511356 -48.11033 2.2920586 5374.9565 Loop time of 2.246e-06 on 1 procs for 0 steps with 2394 atoms 222.6% 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 | | 2.246e-06 | | |100.00 Nlocal: 2394.00 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782.00 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69560.0 ave 69560 max 69560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139120.0 ave 139120 max 139120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139120 Ave neighs/atom = 58.111947 Neighbor list builds = 0 Dangerous builds = 0 2394 -10318.0121980921 eV 2.29205855110287 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:04:25