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 -36.400304 0.0000000) to (8.5796339 36.400304 4.0444782) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7664633 4.0444782 4.0444782 Created 108 atoms using lattice units in orthogonal box = (0.0000000 -36.400304 0.0000000) to (8.5796339 36.400304 4.0444782) create_atoms CPU = 0.001 seconds 108 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7664633 4.0444782 4.0444782 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.400304 0.0000000) to (8.5796339 36.400304 4.0444782) create_atoms CPU = 0.000 seconds 110 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX6sLAEo/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 = 4 27 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 2 atoms, new total = 216 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 = 4 27 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) = 4.275 | 4.275 | 4.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -899.82706 0 -899.82706 43703.839 39 0 -933.68993 0 -933.68993 9448.7982 Loop time of 1.25222 on 1 procs for 39 steps with 216 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -899.827061621809 -933.689110291684 -933.689934896369 Force two-norm initial, final = 89.216742 0.091640396 Force max component initial, final = 30.759430 0.019586037 Final line search alpha, max atom move = 1.0000000 0.019586037 Iterations, force evaluations = 39 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 99.60 Neigh | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.09 Comm | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002038 | | | 0.16 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1735.00 ave 1735 max 1735 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: 12476.0 ave 12476 max 12476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12476 Ave neighs/atom = 57.759259 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.275 | 4.275 | 4.275 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -933.68993 0 -933.68993 9448.7982 2526.1914 48 0 -933.79373 0 -933.79373 167.74495 2539.457 Loop time of 0.239888 on 1 procs for 9 steps with 216 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -933.689934896368 -933.793608236615 -933.793732873678 Force two-norm initial, final = 30.604877 0.53212742 Force max component initial, final = 28.316279 0.28533922 Final line search alpha, max atom move = 0.0023123753 0.00065981138 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23803 | 0.23803 | 0.23803 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029765 | 0.00029765 | 0.00029765 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001564 | | | 0.65 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1735.00 ave 1735 max 1735 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: 12468.0 ave 12468 max 12468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12468 Ave neighs/atom = 57.722222 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 = 4 27 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) = 3.906 | 3.906 | 3.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -933.79373 0 -933.79373 167.74495 Loop time of 2.972e-06 on 1 procs for 0 steps with 216 atoms 134.6% 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 | | 2.972e-06 | | |100.00 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1735.00 ave 1735 max 1735 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: 12464.0 ave 12464 max 12464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12464 Ave neighs/atom = 57.703704 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) = 3.906 | 3.906 | 3.906 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 -933.79373 -933.79373 8.5679926 73.398867 4.0380568 167.74495 167.74495 155.97724 167.5192 179.73841 2.3232432 168.72902 Loop time of 2.713e-06 on 1 procs for 0 steps with 216 atoms 184.3% 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 | | 2.713e-06 | | |100.00 Nlocal: 216.000 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1735.00 ave 1735 max 1735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6232.00 ave 6232 max 6232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12464.0 ave 12464 max 12464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12464 Ave neighs/atom = 57.703704 Neighbor list builds = 0 Dangerous builds = 0 216 -933.793732873678 eV 2.32324322453855 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01