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 -55.0241 0) to (27.5102 55.0241 3.61227) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.74314 4.74314 3.61227 Created 466 atoms create_atoms CPU = 0.000408173 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.74314 4.74314 3.61227 Created 466 atoms create_atoms CPU = 0.000267029 secs 466 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXtJkD4j/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 = 11 41 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 = 924 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 = 11 41 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) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3887.1478 0 -3887.1478 10677.336 71 0 -3921.3625 0 -3921.3625 -1374.0752 Loop time of 2.26891 on 1 procs for 71 steps with 924 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3887.14777306 -3921.35916633 -3921.36248109 Force two-norm initial, final = 33.9389 0.205112 Force max component initial, final = 9.18181 0.0428839 Final line search alpha, max atom move = 1 0.0428839 Iterations, force evaluations = 71 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2601 | 2.2601 | 2.2601 | 0.0 | 99.61 Neigh | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 0.09 Comm | 0.0039687 | 0.0039687 | 0.0039687 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00274 | | | 0.12 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5473 ave 5473 max 5473 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: 49980 ave 49980 max 49980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49980 Ave neighs/atom = 54.0909 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.448 | 4.448 | 4.448 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -3921.3625 0 -3921.3625 -1374.0752 10935.956 75 0 -3921.4258 0 -3921.4258 -3403.7826 10949.581 Loop time of 0.111724 on 1 procs for 4 steps with 924 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 = -3921.36248109 -3921.42281938 -3921.42583508 Force two-norm initial, final = 28.6035 2.99855 Force max component initial, final = 27.4861 2.51289 Final line search alpha, max atom move = 0.000196933 0.00049487 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1109 | 0.1109 | 0.1109 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006342 | | | 0.57 Nlocal: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 50044 ave 50044 max 50044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50044 Ave neighs/atom = 54.1602 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 = 11 41 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) = 4.08 | 4.08 | 4.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3921.4258 0 -3921.4258 -3403.7826 Loop time of 1.90735e-06 on 1 procs for 0 steps with 924 atoms 209.7% 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5479 ave 5479 max 5479 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: 50020 ave 50020 max 50020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50020 Ave neighs/atom = 54.1342 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) = 4.08 | 4.08 | 4.08 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 -3921.4258 -3921.4258 27.439012 110.04811 3.6261555 -3403.7826 -3403.7826 -366.74183 -9608.0492 -236.55676 2.3028197 284.7542 Loop time of 3.09944e-06 on 1 procs for 0 steps with 924 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: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5479 ave 5479 max 5479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50020 ave 50020 max 50020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50020 Ave neighs/atom = 54.1342 Neighbor list builds = 0 Dangerous builds = 0 924 -3921.42583508446 eV 2.30281968830241 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02