LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) 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 19 Mar 2020 # Lattice spacing in x,y,z = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -40.4476 0) to (20.2224 40.4476 2.85988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.23558 3.23558 2.85988 Created 201 atoms create_atoms CPU = 0.000222206 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.23558 3.23558 2.85988 Created 201 atoms create_atoms CPU = 8.29697e-05 secs 201 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXd5WKbz/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 30 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 3 atoms, new total = 399 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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 30 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) = 4.306 | 4.306 | 4.306 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1702.3944 0 -1702.3944 19388.894 26 0 -1727.5906 0 -1727.5906 2116.5575 Loop time of 0.517353 on 1 procs for 26 steps with 399 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1702.39443426 -1727.58895187 -1727.59059374 Force two-norm initial, final = 54.5228 0.138345 Force max component initial, final = 20.9494 0.0194176 Final line search alpha, max atom move = 1 0.0194176 Iterations, force evaluations = 26 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51607 | 0.51607 | 0.51607 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005419 | | | 0.10 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2737 ave 2737 max 2737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23086 ave 23086 max 23086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23086 Ave neighs/atom = 57.8596 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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) = 4.306 | 4.306 | 4.306 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -1727.5906 0 -1727.5906 2116.5575 4678.4631 29 0 -1727.6006 0 -1727.6006 1906.1727 4678.8327 Loop time of 0.0557029 on 1 procs for 3 steps with 399 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 = -1727.59059374 -1727.60022523 -1727.60056585 Force two-norm initial, final = 6.96856 0.834281 Force max component initial, final = 5.34672 0.819008 Final line search alpha, max atom move = 0.000405259 0.00033191 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055348 | 0.055348 | 0.055348 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002756 | | | 0.49 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2737 ave 2737 max 2737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23078 ave 23078 max 23078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23078 Ave neighs/atom = 57.8396 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 30 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) = 3.938 | 3.938 | 3.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1727.6006 0 -1727.6006 1906.1727 Loop time of 1.90735e-06 on 1 procs for 0 steps with 399 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2737 ave 2737 max 2737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23070 ave 23070 max 23070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23070 Ave neighs/atom = 57.8195 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) = 3.938 | 3.938 | 3.938 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 -1727.6006 -1727.6006 20.261137 80.895284 2.8546345 1906.1727 1906.1727 -4.0103729 6002.4678 -279.9393 2.3515453 107.57278 Loop time of 2.14577e-06 on 1 procs for 0 steps with 399 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2737 ave 2737 max 2737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11535 ave 11535 max 11535 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23070 ave 23070 max 23070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23070 Ave neighs/atom = 57.8195 Neighbor list builds = 0 Dangerous builds = 0 399 -1727.60056584751 eV 2.35154533477858 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00