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 = 2.85988 2.85988 2.85988 Created orthogonal box = (0 -46.4704 0) to (16.4287 46.4704 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48057 4.92837 4.04448 Created 266 atoms create_atoms CPU = 0.000399828 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48057 4.92837 4.04448 Created 266 atoms create_atoms CPU = 0.000282049 secs 266 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX45l5dw/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 = 7 35 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 4 atoms, new total = 528 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 = 7 35 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) = 4.349 | 4.349 | 4.349 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2242.4789 0 -2242.4789 24626.815 50 0 -2285.2918 0 -2285.2918 5252.9225 Loop time of 0.909158 on 1 procs for 50 steps with 528 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 = -2242.47886275 -2285.29019941 -2285.29184008 Force two-norm initial, final = 66.4603 0.137968 Force max component initial, final = 16.4507 0.0185917 Final line search alpha, max atom move = 1 0.0185917 Iterations, force evaluations = 50 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90563 | 0.90563 | 0.90563 | 0.0 | 99.61 Neigh | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.09 Comm | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001324 | | | 0.15 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 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: 30516 ave 30516 max 30516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30516 Ave neighs/atom = 57.7955 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.349 | 4.349 | 4.349 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -2285.2918 0 -2285.2918 5252.9225 6175.5147 52 0 -2285.3004 0 -2285.3004 3301.4294 6182.3392 Loop time of 0.045053 on 1 procs for 2 steps with 528 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 = -2285.29184008 -2285.29936254 -2285.30035997 Force two-norm initial, final = 14.8813 0.155351 Force max component initial, final = 14.172 0.025987 Final line search alpha, max atom move = 0.000298297 7.75186e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044775 | 0.044775 | 0.044775 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002148 | | | 0.48 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2900 ave 2900 max 2900 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: 30552 ave 30552 max 30552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30552 Ave neighs/atom = 57.8636 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 = 7 35 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 -2285.3004 0 -2285.3004 3301.4294 Loop time of 9.53674e-07 on 1 procs for 0 steps with 528 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 | | 9.537e-07 | | |100.00 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2900 ave 2900 max 2900 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: 30552 ave 30552 max 30552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30552 Ave neighs/atom = 57.8636 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 -2285.3004 -2285.3004 16.426387 92.940753 4.0495296 3301.4294 3301.4294 -0.28689541 9904.0531 0.52215543 2.2566542 303.56048 Loop time of 1.90735e-06 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15276 ave 15276 max 15276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30552 ave 30552 max 30552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30552 Ave neighs/atom = 57.8636 Neighbor list builds = 0 Dangerous builds = 0 528 -2285.30035996584 eV 2.25665420696427 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01