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 -63.809 0) to (36.8381 63.809 6.25663) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66739 5.72613 6.25663 Created 1250 atoms create_atoms CPU = 0.000956059 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66739 5.72613 6.25663 Created 1249 atoms create_atoms CPU = 0.000808001 secs 1249 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrqcM9L/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 = 14 47 3 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 21 atoms, new total = 2478 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 = 14 47 3 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) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10462.999 0 -10462.999 2261.035 94 0 -10531.947 0 -10531.947 -8791.1655 Loop time of 6.2281 on 1 procs for 94 steps with 2478 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 = -10462.9986976 -10531.9393783 -10531.9466396 Force two-norm initial, final = 53.6368 0.34033 Force max component initial, final = 12.5525 0.0792991 Final line search alpha, max atom move = 1 0.0792991 Iterations, force evaluations = 94 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2114 | 6.2114 | 6.2114 | 0.0 | 99.73 Neigh | 0.0040622 | 0.0040622 | 0.0040622 | 0.0 | 0.07 Comm | 0.0055184 | 0.0055184 | 0.0055184 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007154 | | | 0.11 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6816 ave 6816 max 6816 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: 134202 ave 134202 max 134202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134202 Ave neighs/atom = 54.1574 Neighbor list builds = 1 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -10531.947 0 -10531.947 -8791.1655 29413.686 100 0 -10532.46 0 -10532.46 -1788.9858 29290.558 Loop time of 0.336242 on 1 procs for 6 steps with 2478 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 = -10531.9466396 -10532.4598343 -10532.4598881 Force two-norm initial, final = 235.692 0.643377 Force max component initial, final = 227.079 0.111232 Final line search alpha, max atom move = 0.000476659 5.30196e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33465 | 0.33465 | 0.33465 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001312 | | | 0.39 Nlocal: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6830 ave 6830 max 6830 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: 135364 ave 135364 max 135364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135364 Ave neighs/atom = 54.6263 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 = 14 47 3 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) = 4.702 | 4.702 | 4.702 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10532.46 0 -10532.46 -1788.9858 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 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: 135438 ave 135438 max 135438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135438 Ave neighs/atom = 54.6562 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) = 4.702 | 4.702 | 4.702 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 -10532.46 -10532.46 36.668029 127.61801 6.2593337 -1788.9858 -1788.9858 6.0562291 -5377.7177 4.7039922 2.2750654 1255.0652 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2478 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6835 ave 6835 max 6835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67719 ave 67719 max 67719 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135438 ave 135438 max 135438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135438 Ave neighs/atom = 54.6562 Neighbor list builds = 0 Dangerous builds = 0 2478 -10532.4598880664 eV 2.27506543184397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06