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 = 3.61227 3.61227 3.61227 Created orthogonal box = (0 -42.1295 0) to (21.063 42.1295 3.61227) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95599 4.95599 3.61227 Created 274 atoms create_atoms CPU = 0.000346899 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95599 4.95599 3.61227 Created 274 atoms create_atoms CPU = 0.00019002 secs 274 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFAN8B0/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 31 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 8 atoms, new total = 540 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 31 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) = 4.346 | 4.346 | 4.346 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2270.2133 0 -2270.2133 6277.8299 89 0 -2290.4385 0 -2290.4385 -6241.3718 Loop time of 1.83364 on 1 procs for 89 steps with 540 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 = -2270.21329216 -2290.43643257 -2290.43853409 Force two-norm initial, final = 28.4337 0.167586 Force max component initial, final = 8.76218 0.0481956 Final line search alpha, max atom move = 1 0.0481956 Iterations, force evaluations = 89 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8278 | 1.8278 | 1.8278 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035636 | 0.0035636 | 0.0035636 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002301 | | | 0.13 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3606 ave 3606 max 3606 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: 29012 ave 29012 max 29012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29012 Ave neighs/atom = 53.7259 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.347 | 4.347 | 4.347 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -2290.4385 0 -2290.4385 -6241.3718 6410.8618 96 0 -2290.5497 0 -2290.5497 -5900.6651 6409.9699 Loop time of 0.104155 on 1 procs for 7 steps with 540 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 = -2290.43853409 -2290.54966942 -2290.54974639 Force two-norm initial, final = 30.1479 0.410397 Force max component initial, final = 27.0209 0.268961 Final line search alpha, max atom move = 0.00227865 0.000612868 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10332 | 0.10332 | 0.10332 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006502 | | | 0.62 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 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: 29328 ave 29328 max 29328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29328 Ave neighs/atom = 54.3111 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 31 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) = 3.978 | 3.978 | 3.978 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2290.5497 0 -2290.5497 -5900.6651 Loop time of 1.90735e-06 on 1 procs for 0 steps with 540 atoms 104.9% 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 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: 29336 ave 29336 max 29336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29336 Ave neighs/atom = 54.3259 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) = 3.978 | 3.978 | 3.978 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 -2290.5497 -2290.5497 20.946802 84.259093 3.6317963 -5900.6651 -5900.6651 66.856312 -17785.607 16.75564 2.3119333 209.24858 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 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: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29336 ave 29336 max 29336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29336 Ave neighs/atom = 54.3259 Neighbor list builds = 0 Dangerous builds = 0 540 -2290.54974639279 eV 2.31193326128798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01