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 -43.9488 0) to (21.9726 43.9488 3.61227) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.15697 4.15697 3.61227 Created 297 atoms create_atoms CPU = 0.000308037 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.15697 4.15697 3.61227 Created 297 atoms create_atoms CPU = 0.000153065 secs 297 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX3JkhCY/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 = 9 33 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 5 atoms, new total = 589 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 = 9 33 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) = 4.358 | 4.358 | 4.358 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2467.7827 0 -2467.7827 16943.61 58 0 -2499.7384 0 -2499.7384 -4561.909 Loop time of 1.56564 on 1 procs for 58 steps with 589 atoms 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2467.78271418 -2499.73605898 -2499.73836593 Force two-norm initial, final = 40.0591 0.158871 Force max component initial, final = 10.0127 0.0411937 Final line search alpha, max atom move = 1 0.0411937 Iterations, force evaluations = 58 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5616 | 1.5616 | 1.5616 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023487 | 0.0023487 | 0.0023487 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001683 | | | 0.11 Nlocal: 589 ave 589 max 589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 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: 31732 ave 31732 max 31732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31732 Ave neighs/atom = 53.8744 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.358 | 4.358 | 4.358 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -2499.7384 0 -2499.7384 -4561.909 6976.5014 72 0 -2500.2379 0 -2500.2379 -5185.6201 6978.4531 Loop time of 0.272187 on 1 procs for 14 steps with 589 atoms 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2499.73836593 -2500.2372718 -2500.23787328 Force two-norm initial, final = 53.6185 1.03176 Force max component initial, final = 40.295 0.397995 Final line search alpha, max atom move = 0.00105718 0.000420751 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27063 | 0.27063 | 0.27063 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001219 | | | 0.45 Nlocal: 589 ave 589 max 589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 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: 32212 ave 32212 max 32212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32212 Ave neighs/atom = 54.6893 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 33 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) = 3.981 | 3.981 | 3.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2500.2379 0 -2500.2379 -5185.6201 Loop time of 1.90735e-06 on 1 procs for 0 steps with 589 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: 589 ave 589 max 589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2892 ave 2892 max 2892 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: 32270 ave 32270 max 32270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32270 Ave neighs/atom = 54.7878 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) = 3.981 | 3.981 | 3.981 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 -2500.2379 -2500.2379 21.686813 87.897524 3.6608908 -5185.6201 -5185.6201 90.186842 -15557.507 -89.540136 2.2902567 173.47779 Loop time of 1.90735e-06 on 1 procs for 0 steps with 589 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: 589 ave 589 max 589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16135 ave 16135 max 16135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32270 ave 32270 max 32270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32270 Ave neighs/atom = 54.7878 Neighbor list builds = 0 Dangerous builds = 0 589 -2500.23787327973 eV 2.2902567238679 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01