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 -40.2449 0) to (9.48514 40.2449 4.04448) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31143 4.87782 4.04448 Created 134 atoms create_atoms CPU = 0.000286818 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31143 4.87782 4.04448 Created 134 atoms create_atoms CPU = 0.000168085 secs 134 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFpijNl/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 = 4 30 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 = 264 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 = 4 30 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) = 4.293 | 4.293 | 4.293 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1124.9782 0 -1124.9782 20496.187 34 0 -1143.0547 0 -1143.0547 4498.6175 Loop time of 0.287768 on 1 procs for 34 steps with 264 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 = -1124.97818467 -1143.05365235 -1143.05470447 Force two-norm initial, final = 36.789 0.102701 Force max component initial, final = 9.9257 0.0202597 Final line search alpha, max atom move = 1 0.0202597 Iterations, force evaluations = 34 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28644 | 0.28644 | 0.28644 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005262 | | | 0.18 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2336 ave 2336 max 2336 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: 15320 ave 15320 max 15320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15320 Ave neighs/atom = 58.0303 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.293 | 4.293 | 4.293 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -1143.0547 0 -1143.0547 4498.6175 3087.7867 37 0 -1143.0671 0 -1143.0671 4453.5472 3087.7223 Loop time of 0.022722 on 1 procs for 3 steps with 264 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 = -1143.05470447 -1143.06698188 -1143.06707365 Force two-norm initial, final = 8.71787 0.43922 Force max component initial, final = 6.48854 0.386297 Final line search alpha, max atom move = 0.00128406 0.000496027 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022509 | 0.022509 | 0.022509 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001619 | | | 0.71 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2280 ave 2280 max 2280 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 58 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 = 4 30 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) = 3.924 | 3.924 | 3.924 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1143.0671 0 -1143.0671 4453.5472 Loop time of 1.90735e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2280 ave 2280 max 2280 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: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 58 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) = 3.924 | 3.924 | 3.924 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 -1143.0671 -1143.0671 9.4663552 80.48982 4.0524203 4453.5472 4453.5472 -200.04713 13654.032 -93.343176 2.3499903 154.92517 Loop time of 1.90735e-06 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2280 ave 2280 max 2280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7656 ave 7656 max 7656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15312 ave 15312 max 15312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15312 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 264 -1143.06707365293 eV 2.34999034807715 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00