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 -48.869616 0.0000000) to (24.434808 48.869616 2.8598780) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6819574 3.6819574 2.8598780 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -48.869616 0.0000000) to (24.434808 48.869616 2.8598780) create_atoms CPU = 0.002 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6819574 3.6819574 2.8598780 Created 293 atoms using lattice units in orthogonal box = (0.0000000 -48.869616 0.0000000) to (24.434808 48.869616 2.8598780) create_atoms CPU = 0.001 seconds 293 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXDD2LyP/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 36 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 = 585 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 36 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) = 4.354 | 4.354 | 4.354 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2410.1621 0 -2410.1621 64886.146 26 0 -2531.3152 0 -2531.3152 10774.847 Loop time of 3.51061 on 1 procs for 26 steps with 585 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 = -2410.16213213538 -2531.31318049692 -2531.31515595164 Force two-norm initial, final = 511.09810 0.15614638 Force max component initial, final = 252.77795 0.028333664 Final line search alpha, max atom move = 1.0000000 0.028333664 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5026 | 3.5026 | 3.5026 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040471 | 0.0040471 | 0.0040471 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003953 | | | 0.11 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 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: 33978.0 ave 33978 max 33978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33978 Ave neighs/atom = 58.082051 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.354 | 4.354 | 4.354 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -2531.3152 0 -2531.3152 10774.847 6830.0731 38 0 -2531.7633 0 -2531.7633 -184.41443 6870.917 Loop time of 1.12732 on 1 procs for 12 steps with 585 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 = -2531.31515595164 -2531.76307916941 -2531.76331634102 Force two-norm initial, final = 98.975529 1.4970235 Force max component initial, final = 93.987501 0.96782986 Final line search alpha, max atom move = 0.00099263585 0.00096070262 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1149 | 1.1149 | 1.1149 | 0.0 | 98.90 Neigh | 0.005946 | 0.005946 | 0.005946 | 0.0 | 0.53 Comm | 0.0015741 | 0.0015741 | 0.0015741 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004903 | | | 0.43 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110.00 ave 4110 max 4110 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: 33726.0 ave 33726 max 33726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33726 Ave neighs/atom = 57.651282 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 = 9 37 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) = 3.985 | 3.985 | 3.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2531.7633 0 -2531.7633 -184.41443 Loop time of 6.606e-06 on 1 procs for 0 steps with 585 atoms 181.7% 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 | | 6.606e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110.00 ave 4110 max 4110 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: 33726.0 ave 33726 max 33726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33726 Ave neighs/atom = 57.651282 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) = 3.985 | 3.985 | 3.985 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 -2531.7633 -2531.7633 24.438534 98.779512 2.8462476 -184.41443 -184.41443 -197.32642 -131.31164 -224.60522 2.3229821 256.49196 Loop time of 6.746e-06 on 1 procs for 0 steps with 585 atoms 237.2% 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 | | 6.746e-06 | | |100.00 Nlocal: 585.000 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4110.00 ave 4110 max 4110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16863.0 ave 16863 max 16863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33726.0 ave 33726 max 33726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33726 Ave neighs/atom = 57.651282 Neighbor list builds = 0 Dangerous builds = 0 585 -2531.76331634102 eV 2.3229820983813 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05