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 -38.568479 0.0000000) to (22.267522 38.568479 6.2566335) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8598742 5.4131199 6.2566335 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -38.568479 0.0000000) to (22.267522 38.568479 6.2566335) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8598742 5.4131199 6.2566335 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -38.568479 0.0000000) to (22.267522 38.568479 6.2566335) create_atoms CPU = 0.001 seconds 458 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX0s9f4z/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 = 9 29 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 = 914 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 = 9 29 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) = 4.395 | 4.395 | 4.395 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3580.6401 0 -3580.6401 102904.82 286 0 -3901.9072 0 -3901.9072 2650.7927 Loop time of 39.1717 on 1 procs for 286 steps with 914 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 = -3580.64005406289 -3901.90342372191 -3901.90715136869 Force two-norm initial, final = 597.46796 0.21242959 Force max component initial, final = 148.95859 0.027594649 Final line search alpha, max atom move = 1.0000000 0.027594649 Iterations, force evaluations = 286 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.051 | 39.051 | 39.051 | 0.0 | 99.69 Neigh | 0.054659 | 0.054659 | 0.054659 | 0.0 | 0.14 Comm | 0.028623 | 0.028623 | 0.028623 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03789 | | | 0.10 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3286.00 ave 3286 max 3286 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: 53760.0 ave 53760 max 53760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53760 Ave neighs/atom = 58.818381 Neighbor list builds = 6 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 : 286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press Volume 286 0 -3901.9072 0 -3901.9072 2650.7927 10746.7 299 0 -3903.1078 0 -3903.1078 167.29919 10763.651 Loop time of 1.18849 on 1 procs for 13 steps with 914 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3901.90715136869 -3903.10652950979 -3903.10778307509 Force two-norm initial, final = 172.65299 5.6121250 Force max component initial, final = 154.84948 4.9752520 Final line search alpha, max atom move = 0.0041497602 0.020646103 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1835 | 1.1835 | 1.1835 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006911 | 0.0006911 | 0.0006911 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004288 | | | 0.36 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316.00 ave 3316 max 3316 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: 53772.0 ave 53772 max 53772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53772 Ave neighs/atom = 58.831510 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 = 9 29 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) = 4.027 | 4.027 | 4.027 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3903.1078 0 -3903.1078 167.29919 Loop time of 2.461e-06 on 1 procs for 0 steps with 914 atoms 203.2% 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 | | 2.461e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307.00 ave 3307 max 3307 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: 53784.0 ave 53784 max 53784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53784 Ave neighs/atom = 58.844639 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) = 4.027 | 4.027 | 4.027 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 -3903.1078 -3903.1078 22.130197 76.821974 6.3312412 167.29919 167.29919 -326.09624 737.54544 90.448372 2.2612091 1910.9492 Loop time of 3.766e-06 on 1 procs for 0 steps with 914 atoms 159.3% 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 | | 3.766e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3307.00 ave 3307 max 3307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26892.0 ave 26892 max 26892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53784.0 ave 53784 max 53784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53784 Ave neighs/atom = 58.844639 Neighbor list builds = 0 Dangerous builds = 0 914 -3903.10778307509 eV 2.26120911477145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40