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 = 2.8598780 2.8598780 2.8598780 Created orthogonal box = (0.0000000 -35.374737 0.0000000) to (11.791579 35.374737 2.8598780) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.4681114 3.4681114 2.8598780 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -35.374737 0.0000000) to (11.791579 35.374737 2.8598780) create_atoms CPU = 0.002 seconds 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.4681114 3.4681114 2.8598780 Created 103 atoms using lattice units in orthogonal box = (0.0000000 -35.374737 0.0000000) to (11.791579 35.374737 2.8598780) create_atoms CPU = 0.001 seconds 103 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX4FBHiM/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 = 5 26 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 = 205 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 = 5 26 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) = 4.262 | 4.262 | 4.262 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -763.90771 0 -763.90771 180896.84 77 0 -885.74808 0 -885.74808 18173.312 Loop time of 4.16897 on 1 procs for 77 steps with 205 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 = -763.907707827877 -885.747207387544 -885.748077809395 Force two-norm initial, final = 531.48090 0.096216803 Force max component initial, final = 193.92918 0.022032892 Final line search alpha, max atom move = 1.0000000 0.022032892 Iterations, force evaluations = 77 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1574 | 4.1574 | 4.1574 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069046 | 0.0069046 | 0.0069046 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004709 | | | 0.11 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2085.00 ave 2085 max 2085 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: 11950.0 ave 11950 max 11950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11950 Ave neighs/atom = 58.292683 Neighbor list builds = 0 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.262 | 4.262 | 4.262 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -885.74808 0 -885.74808 18173.312 2385.8475 93 0 -886.04648 0 -886.04648 -181.94371 2409.8925 Loop time of 0.503266 on 1 procs for 16 steps with 205 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 = -885.748077809394 -886.046247573034 -886.046480509328 Force two-norm initial, final = 52.389623 0.88604523 Force max component initial, final = 46.076355 0.80181064 Final line search alpha, max atom move = 0.0050953929 0.0040855403 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49784 | 0.49784 | 0.49784 | 0.0 | 98.92 Neigh | 0.0019275 | 0.0019275 | 0.0019275 | 0.0 | 0.38 Comm | 0.0008272 | 0.0008272 | 0.0008272 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002672 | | | 0.53 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1844.00 ave 1844 max 1844 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: 11800.0 ave 11800 max 11800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11800 Ave neighs/atom = 57.560976 Neighbor list builds = 1 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 = 5 27 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) = 3.892 | 3.892 | 3.892 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -886.04648 0 -886.04648 -181.94371 Loop time of 6.154e-06 on 1 procs for 0 steps with 205 atoms 178.7% 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 | | 6.154e-06 | | |100.00 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1844.00 ave 1844 max 1844 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: 11800.0 ave 11800 max 11800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11800 Ave neighs/atom = 57.560976 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) = 3.892 | 3.892 | 3.892 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 -886.04648 -886.04648 11.799327 71.785256 2.84515 -181.94371 -181.94371 -533.4206 6.9462665 -19.356787 2.3388335 89.980186 Loop time of 6.977e-06 on 1 procs for 0 steps with 205 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 | | 6.977e-06 | | |100.00 Nlocal: 205.000 ave 205 max 205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1844.00 ave 1844 max 1844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5900.00 ave 5900 max 5900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11800.0 ave 11800 max 11800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11800 Ave neighs/atom = 57.560976 Neighbor list builds = 0 Dangerous builds = 0 205 -886.046480509327 eV 2.33883349548902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04