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 -29.720724 0.0000000) to (21.015725 29.720724 4.0444782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6701612 3.8526864 4.0444782 Created 216 atoms using lattice units in orthogonal box = (0.0000000 -29.720724 0.0000000) to (21.015725 29.720724 4.0444782) create_atoms CPU = 0.001 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6701612 3.8526864 4.0444782 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -29.720724 0.0000000) to (21.015725 29.720724 4.0444782) create_atoms CPU = 0.000 seconds 218 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXM0NQEo/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 = 8 22 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 6 atoms, new total = 428 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 = 8 22 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) = 4.310 | 4.310 | 4.310 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1605.7403 0 -1605.7403 140561.81 49 0 -1847.1479 0 -1847.1479 -2915.123 Loop time of 1.97792 on 1 procs for 49 steps with 428 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1605.7403440293 -1847.14617215644 -1847.14794640988 Force two-norm initial, final = 841.34264 0.15053501 Force max component initial, final = 288.09386 0.027682149 Final line search alpha, max atom move = 1.0000000 0.027682149 Iterations, force evaluations = 49 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9712 | 1.9712 | 1.9712 | 0.0 | 99.66 Neigh | 0.0020665 | 0.0020665 | 0.0020665 | 0.0 | 0.10 Comm | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002498 | | | 0.13 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2253.00 ave 2253 max 2253 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: 24588.0 ave 24588 max 24588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24588 Ave neighs/atom = 57.448598 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.310 | 4.310 | 4.310 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -1847.1479 0 -1847.1479 -2915.123 5052.3829 54 0 -1847.1987 0 -1847.1987 -25.828114 5043.634 Loop time of 0.160724 on 1 procs for 5 steps with 428 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 = -1847.14794640989 -1847.19861639156 -1847.19867039461 Force two-norm initial, final = 23.711608 0.37529296 Force max component initial, final = 17.018835 0.15601208 Final line search alpha, max atom move = 0.0010185398 0.00015890451 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15986 | 0.15986 | 0.15986 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014821 | 0.00014821 | 0.00014821 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007127 | | | 0.44 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249.00 ave 2249 max 2249 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: 24712.0 ave 24712 max 24712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24712 Ave neighs/atom = 57.738318 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 = 8 22 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) = 3.942 | 3.942 | 3.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1847.1987 0 -1847.1987 -25.828114 Loop time of 1.713e-06 on 1 procs for 0 steps with 428 atoms 116.8% 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 | | 1.713e-06 | | |100.00 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249.00 ave 2249 max 2249 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: 24704.0 ave 24704 max 24704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24704 Ave neighs/atom = 57.719626 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) = 3.942 | 3.942 | 3.942 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 -1847.1987 -1847.1987 20.966359 59.641775 4.0333878 -25.828114 -25.828114 -41.596439 13.535482 -49.423386 2.2957474 422.07868 Loop time of 1.496e-06 on 1 procs for 0 steps with 428 atoms 133.7% 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 | | 1.496e-06 | | |100.00 Nlocal: 428.000 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249.00 ave 2249 max 2249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12352.0 ave 12352 max 12352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24704.0 ave 24704 max 24704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24704 Ave neighs/atom = 57.719626 Neighbor list builds = 0 Dangerous builds = 0 428 -1847.19867039461 eV 2.29574743563671 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02