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 -37.397757 0.0000000) to (17.629472 37.397757 4.0444782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7114677 4.5927070 4.0444782 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -37.397757 0.0000000) to (17.629472 37.397757 4.0444782) create_atoms CPU = 0.001 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7114677 4.5927070 4.0444782 Created 229 atoms using lattice units in orthogonal box = (0.0000000 -37.397757 0.0000000) to (17.629472 37.397757 4.0444782) create_atoms CPU = 0.000 seconds 229 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXs0XsTA/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 = 7 28 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 = 456 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 = 7 28 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) = 4.324 | 4.324 | 4.324 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1646.2659 0 -1646.2659 185352.49 72 0 -1970.1354 0 -1970.1354 8226.9983 Loop time of 2.83902 on 1 procs for 72 steps with 456 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 = -1646.26594609107 -1970.13382795878 -1970.13537051029 Force two-norm initial, final = 1007.2763 0.15755771 Force max component initial, final = 276.13442 0.047551882 Final line search alpha, max atom move = 1.0000000 0.047551882 Iterations, force evaluations = 72 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8315 | 2.8315 | 2.8315 | 0.0 | 99.74 Neigh | 0.0019833 | 0.0019833 | 0.0019833 | 0.0 | 0.07 Comm | 0.0027661 | 0.0027661 | 0.0027661 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002735 | | | 0.10 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2514.00 ave 2514 max 2514 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: 26302.0 ave 26302 max 26302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26302 Ave neighs/atom = 57.679825 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.324 | 4.324 | 4.324 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -1970.1354 0 -1970.1354 8226.9983 5333.0708 77 0 -1970.2604 0 -1970.2604 304.74732 5356.8271 Loop time of 0.167256 on 1 procs for 5 steps with 456 atoms 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1970.1353705103 -1970.25874596382 -1970.26043146939 Force two-norm initial, final = 56.884155 1.8964900 Force max component initial, final = 49.961697 1.5281802 Final line search alpha, max atom move = 0.00022198315 0.00033923026 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16617 | 0.16617 | 0.16617 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017551 | 0.00017551 | 0.00017551 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009123 | | | 0.55 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2494.00 ave 2494 max 2494 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: 26384.0 ave 26384 max 26384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26384 Ave neighs/atom = 57.859649 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 = 7 28 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) = 3.955 | 3.955 | 3.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1970.2604 0 -1970.2604 304.74732 Loop time of 1.481e-06 on 1 procs for 0 steps with 456 atoms 135.0% 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 | | 1.481e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2494.00 ave 2494 max 2494 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: 26376.0 ave 26376 max 26376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26376 Ave neighs/atom = 57.842105 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) = 3.955 | 3.955 | 3.955 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 -1970.2604 -1970.2604 17.653333 75.117601 4.0396078 304.74732 304.74732 259.95134 459.03253 195.25808 2.2544401 325.46417 Loop time of 1.34e-06 on 1 procs for 0 steps with 456 atoms 149.3% 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 | | 1.34e-06 | | |100.00 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2494.00 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13188.0 ave 13188 max 13188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26376.0 ave 26376 max 26376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26376 Ave neighs/atom = 57.842105 Neighbor list builds = 0 Dangerous builds = 0 456 -1970.26043146939 eV 2.25444011314288 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03