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 -35.3776 0) to (16.6758 35.3776 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.90465 4.85536 4.04448 Created 206 atoms create_atoms CPU = 0.000332117 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.90465 4.85536 4.04448 Created 206 atoms create_atoms CPU = 0.000195026 secs 206 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXVJu8kD/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 26 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 = 408 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 26 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) = 4.312 | 4.312 | 4.312 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1715.5636 0 -1715.5636 37967.652 21 0 -1764.3299 0 -1764.3299 5897.7086 Loop time of 0.258614 on 1 procs for 21 steps with 408 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 = -1715.56361443 -1764.32856616 -1764.32987468 Force two-norm initial, final = 121.927 0.123853 Force max component initial, final = 39.6729 0.0385852 Final line search alpha, max atom move = 1 0.0385852 Iterations, force evaluations = 21 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25776 | 0.25776 | 0.25776 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003955 | | | 0.15 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2301 ave 2301 max 2301 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: 23608 ave 23608 max 23608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23608 Ave neighs/atom = 57.8627 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.312 | 4.312 | 4.312 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -1764.3299 0 -1764.3299 5897.7086 4772.0807 24 0 -1764.3451 0 -1764.3451 3665.3043 4778.1829 Loop time of 0.042047 on 1 procs for 3 steps with 408 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 = -1764.32987468 -1764.34484694 -1764.34509454 Force two-norm initial, final = 16.3633 0.136202 Force max component initial, final = 16.3553 0.0421214 Final line search alpha, max atom move = 0.000414915 1.74768e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041735 | 0.041735 | 0.041735 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002532 | | | 0.60 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2301 ave 2301 max 2301 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: 23648 ave 23648 max 23648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23648 Ave neighs/atom = 57.9608 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 26 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) = 3.943 | 3.943 | 3.943 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1764.3451 0 -1764.3451 3665.3043 Loop time of 1.90735e-06 on 1 procs for 0 steps with 408 atoms 524.3% 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2301 ave 2301 max 2301 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: 23632 ave 23632 max 23632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23632 Ave neighs/atom = 57.9216 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) = 3.943 | 3.943 | 3.943 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 -1764.3451 -1764.3451 16.707242 70.755193 4.0420314 3665.3043 3665.3043 -1.8041227 10996.507 1.2103438 2.2590485 205.32456 Loop time of 1.90735e-06 on 1 procs for 0 steps with 408 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2301 ave 2301 max 2301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11816 ave 11816 max 11816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23632 ave 23632 max 23632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23632 Ave neighs/atom = 57.9216 Neighbor list builds = 0 Dangerous builds = 0 408 -1764.34509454028 eV 2.2590484937073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00