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 -36.838061 0.0000000) to (31.902696 36.838061 6.2566335) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7261250 5.6673940 6.2566335 Created 623 atoms using lattice units in orthogonal box = (0.0000000 -36.838061 0.0000000) to (31.902696 36.838061 6.2566335) create_atoms CPU = 0.002 seconds 623 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7261250 5.6673940 6.2566335 Created 630 atoms using lattice units in orthogonal box = (0.0000000 -36.838061 0.0000000) to (31.902696 36.838061 6.2566335) create_atoms CPU = 0.001 seconds 630 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXA5w4Q5/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 = 12 27 3 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 = 1253 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 = 12 27 3 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) = 4.452 | 4.452 | 4.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4853.4422 0 -4853.4422 117074.57 508 0 -5347.1555 0 -5347.1555 7102.1378 Loop time of 65.591 on 1 procs for 508 steps with 1253 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4853.44215870213 -5347.15159716979 -5347.15548869598 Force two-norm initial, final = 751.45045 0.23354307 Force max component initial, final = 215.73476 0.064308084 Final line search alpha, max atom move = 1.0000000 0.064308084 Iterations, force evaluations = 508 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.429 | 65.429 | 65.429 | 0.0 | 99.75 Neigh | 0.050185 | 0.050185 | 0.050185 | 0.0 | 0.08 Comm | 0.045729 | 0.045729 | 0.045729 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06651 | | | 0.10 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4081.00 ave 4081 max 4081 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: 73682.0 ave 73682 max 73682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73682 Ave neighs/atom = 58.804469 Neighbor list builds = 7 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 : 508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 508 0 -5347.1555 0 -5347.1555 7102.1378 14706.01 521 0 -5348.9698 0 -5348.9698 -3.0033621 14767.764 Loop time of 1.05015 on 1 procs for 13 steps with 1253 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5347.155488696 -5348.96856869415 -5348.96983101504 Force two-norm initial, final = 262.81798 1.4619451 Force max component initial, final = 245.58886 0.25070328 Final line search alpha, max atom move = 0.00019632056 4.9218209e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0037 | | | 0.35 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4076.00 ave 4076 max 4076 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: 73544.0 ave 73544 max 73544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73544 Ave neighs/atom = 58.694334 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 = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 12 27 3 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) = 4.085 | 4.085 | 4.085 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5348.9698 0 -5348.9698 -3.0033621 Loop time of 1.82e-06 on 1 procs for 0 steps with 1253 atoms 164.8% 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 | | 1.82e-06 | | |100.00 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 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: 73456.0 ave 73456 max 73456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73456 Ave neighs/atom = 58.624102 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) = 4.085 | 4.085 | 4.085 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 -5348.9698 -5348.9698 31.6637 73.636598 6.3337272 -3.0033621 -3.0033621 26.13532 -7.6110912 -27.534315 2.2420922 2395.9534 Loop time of 2.04e-06 on 1 procs for 0 steps with 1253 atoms 196.1% 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 | | 2.04e-06 | | |100.00 Nlocal: 1253.00 ave 1253 max 1253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36728.0 ave 36728 max 36728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73456.0 ave 73456 max 73456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73456 Ave neighs/atom = 58.624102 Neighbor list builds = 0 Dangerous builds = 0 1253 -5348.96983101504 eV 2.24209221951633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:07