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 -44.6849 0) to (14.8938 44.6849 3.61227) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.38052 4.38052 3.61227 Created 206 atoms create_atoms CPU = 0.000207901 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.38052 4.38052 3.61227 Created 206 atoms create_atoms CPU = 9.20296e-05 secs 206 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXARNBVG/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 = 6 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 6 atoms, new total = 406 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 = 6 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) = 4.32 | 4.32 | 4.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1699.6064 0 -1699.6064 16152.035 52 0 -1721.5884 0 -1721.5884 -2035.2865 Loop time of 0.926439 on 1 procs for 52 steps with 406 atoms 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1699.6063908 -1721.58767226 -1721.58842663 Force two-norm initial, final = 37.2967 0.189039 Force max component initial, final = 10.5597 0.0510472 Final line search alpha, max atom move = 1 0.0510472 Iterations, force evaluations = 52 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92247 | 0.92247 | 0.92247 | 0.0 | 99.57 Neigh | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.11 Comm | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001123 | | | 0.12 Nlocal: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 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: 21992 ave 21992 max 21992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21992 Ave neighs/atom = 54.1675 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.32 | 4.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -1721.5884 0 -1721.5884 -2035.2865 4808.1228 60 0 -1721.6944 0 -1721.6944 -4720.1985 4815.6618 Loop time of 0.0891969 on 1 procs for 8 steps with 406 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 = -1721.58842663 -1721.69314699 -1721.69439426 Force two-norm initial, final = 22.9775 0.453318 Force max component initial, final = 21.9959 0.0918183 Final line search alpha, max atom move = 0.000633509 5.81677e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08841 | 0.08841 | 0.08841 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006111 | | | 0.69 Nlocal: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154 ave 3154 max 3154 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: 22020 ave 22020 max 22020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22020 Ave neighs/atom = 54.2365 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 = 6 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) = 3.946 | 3.946 | 3.946 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1721.6944 0 -1721.6944 -4720.1985 Loop time of 3.09944e-06 on 1 procs for 0 steps with 406 atoms 96.8% 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 | | 3.099e-06 | | |100.00 Nlocal: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2362 ave 2362 max 2362 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: 22020 ave 22020 max 22020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22020 Ave neighs/atom = 54.2365 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) = 3.946 | 3.946 | 3.946 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 -1721.6944 -1721.6944 14.801828 89.369826 3.6404052 -4720.1985 -4720.1985 19.980151 -14162.169 -18.406348 2.3031452 151.88285 Loop time of 2.14577e-06 on 1 procs for 0 steps with 406 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: 406 ave 406 max 406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11010 ave 11010 max 11010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22020 ave 22020 max 22020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22020 Ave neighs/atom = 54.2365 Neighbor list builds = 0 Dangerous builds = 0 406 -1721.69439426144 eV 2.30314524104949 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01