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 -36.174913 0.0000000) to (9.0437282 36.174913 2.8598780) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6174913 3.6174913 2.8598780 Created 80 atoms using lattice units in orthogonal box = (0.0000000 -36.174913 0.0000000) to (9.0437282 36.174913 2.8598780) create_atoms CPU = 0.002 seconds 80 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6174913 3.6174913 2.8598780 Created 82 atoms using lattice units in orthogonal box = (0.0000000 -36.174913 0.0000000) to (9.0437282 36.174913 2.8598780) create_atoms CPU = 0.001 seconds 82 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXYw6qKv/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 = 160 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) = 4.255 | 4.255 | 4.255 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -684.01248 0 -684.01248 17189.511 14 0 -691.62006 0 -691.62006 11171.706 Loop time of 0.663713 on 1 procs for 14 steps with 160 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 = -684.01247519521 -691.619474207267 -691.620055309208 Force two-norm initial, final = 26.847846 0.085464573 Force max component initial, final = 9.4647091 0.013531659 Final line search alpha, max atom move = 1.0000000 0.013531659 Iterations, force evaluations = 14 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66131 | 0.66131 | 0.66131 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013028 | 0.0013028 | 0.0013028 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0011 | | | 0.17 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1761.00 ave 1761 max 1761 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: 9304.00 ave 9304 max 9304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9304 Ave neighs/atom = 58.150000 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.255 | 4.255 | 4.255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -691.62006 0 -691.62006 11171.706 1871.2529 28 0 -691.80257 0 -691.80257 -11.011679 1882.1465 Loop time of 0.348082 on 1 procs for 14 steps with 160 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 = -691.620055309208 -691.802136941344 -691.802574023481 Force two-norm initial, final = 31.038316 0.48338916 Force max component initial, final = 30.409939 0.18598622 Final line search alpha, max atom move = 0.0018236808 0.00033917950 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34532 | 0.34532 | 0.34532 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00061645 | 0.00061645 | 0.00061645 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002145 | | | 0.62 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1725.00 ave 1725 max 1725 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: 9216.00 ave 9216 max 9216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9216 Ave neighs/atom = 57.600000 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) = 3.886 | 3.886 | 3.886 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -691.80257 0 -691.80257 -11.011679 Loop time of 6.164e-06 on 1 procs for 0 steps with 160 atoms 162.2% 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 | | 6.164e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1725.00 ave 1725 max 1725 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: 9200.00 ave 9200 max 9200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9200 Ave neighs/atom = 57.500000 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) = 3.886 | 3.886 | 3.886 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 -691.80257 -691.80257 9.0298585 73.301824 2.8435293 -11.011679 -11.011679 -158.0779 -21.3594 146.40226 2.3729726 83.37513 Loop time of 7.046e-06 on 1 procs for 0 steps with 160 atoms 184.5% 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 | | 7.046e-06 | | |100.00 Nlocal: 160.000 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1725.00 ave 1725 max 1725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4600.00 ave 4600 max 4600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9200.00 ave 9200 max 9200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9200 Ave neighs/atom = 57.500000 Neighbor list builds = 0 Dangerous builds = 0 160 -691.802574023481 eV 2.37297259378478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01