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 -39.072664 0.0000000) to (13.024221 39.072664 3.6122691) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0093159 5.0093159 3.6122691 Created 155 atoms using lattice units in orthogonal box = (0.0000000 -39.072664 0.0000000) to (13.024221 39.072664 3.6122691) create_atoms CPU = 0.001 seconds 155 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0093159 5.0093159 3.6122691 Created 157 atoms using lattice units in orthogonal box = (0.0000000 -39.072664 0.0000000) to (13.024221 39.072664 3.6122691) create_atoms CPU = 0.000 seconds 157 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgAZSKy/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 29 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 = 312 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 29 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) = 4.290 | 4.290 | 4.290 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1296.0176 0 -1296.0176 28982.863 97 0 -1323.4623 0 -1323.4623 4540.0688 Loop time of 2.5698 on 1 procs for 97 steps with 312 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1296.01763648372 -1323.4611088195 -1323.46229295272 Force two-norm initial, final = 40.059418 0.14105365 Force max component initial, final = 13.174164 0.051545509 Final line search alpha, max atom move = 1.0000000 0.051545509 Iterations, force evaluations = 97 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.561 | 2.561 | 2.561 | 0.0 | 99.66 Neigh | 0.0016133 | 0.0016133 | 0.0016133 | 0.0 | 0.06 Comm | 0.0037853 | 0.0037853 | 0.0037853 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003428 | | | 0.13 Nlocal: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2296.00 ave 2296 max 2296 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: 17102.0 ave 17102 max 17102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17102 Ave neighs/atom = 54.814103 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.290 | 4.290 | 4.290 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -1323.4623 0 -1323.4623 4540.0688 3676.5026 118 0 -1323.9739 0 -1323.9739 -64.760139 3686.1547 Loop time of 0.282659 on 1 procs for 21 steps with 312 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 = -1323.46229295272 -1323.97304853445 -1323.97394594554 Force two-norm initial, final = 44.499999 1.0428098 Force max component initial, final = 42.803287 0.60022483 Final line search alpha, max atom move = 0.00098722479 0.00059255683 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28032 | 0.28032 | 0.28032 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044464 | 0.00044464 | 0.00044464 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001891 | | | 0.67 Nlocal: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2304.00 ave 2304 max 2304 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: 17084.0 ave 17084 max 17084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17084 Ave neighs/atom = 54.756410 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 = 5 29 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) = 3.922 | 3.922 | 3.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1323.9739 0 -1323.9739 -64.760139 Loop time of 1.683e-06 on 1 procs for 0 steps with 312 atoms 178.3% 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 | | 1.683e-06 | | |100.00 Nlocal: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2324.00 ave 2324 max 2324 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: 17120.0 ave 17120 max 17120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17120 Ave neighs/atom = 54.871795 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) = 3.922 | 3.922 | 3.922 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 -1323.9739 -1323.9739 12.928027 77.321067 3.687597 -64.760139 -64.760139 38.411248 33.634675 -266.32634 2.2574509 139.58664 Loop time of 3.208e-06 on 1 procs for 0 steps with 312 atoms 155.9% 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 | | 3.208e-06 | | |100.00 Nlocal: 312.000 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2324.00 ave 2324 max 2324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8560.00 ave 8560 max 8560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17120.0 ave 17120 max 17120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17120 Ave neighs/atom = 54.871795 Neighbor list builds = 0 Dangerous builds = 0 312 -1323.97394594554 eV 2.25745085499308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03