LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 30 Jul 2021 # Lattice spacing in x,y,z = 3.6122691 3.6122691 3.6122691 Created orthogonal box = (0.0000000 -40.868159 0.0000000) to (17.696432 40.868159 6.2566335) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8988107 5.1085199 6.2566335 Created 384 atoms using lattice units in orthogonal box = (0.0000000 -40.868159 0.0000000) to (17.696432 40.868159 6.2566335) create_atoms CPU = 0.001 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8988107 5.1085199 6.2566335 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -40.868159 0.0000000) to (17.696432 40.868159 6.2566335) create_atoms CPU = 0.001 seconds 396 atoms in group lower Displacing atoms ... Reading tersoff/zbl potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXGuFar8/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 30 3 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 = 776 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_958863895234_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 30 3 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) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3001.0527 0 -3001.0527 119043.21 599 0 -3313.3878 0 -3313.3878 14760.962 Loop time of 59.383 on 1 procs for 599 steps with 776 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 = -3001.05265380441 -3313.38465105939 -3313.38782623349 Force two-norm initial, final = 297.22325 0.16812536 Force max component initial, final = 41.987004 0.046178349 Final line search alpha, max atom move = 1.0000000 0.046178349 Iterations, force evaluations = 599 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.262 | 59.262 | 59.262 | 0.0 | 99.80 Neigh | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.04 Comm | 0.044074 | 0.044074 | 0.044074 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05452 | | | 0.09 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152.00 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46566.0 ave 46566 max 46566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46566 Ave neighs/atom = 60.007732 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.398 | 4.398 | 4.398 Mbytes Step Temp E_pair E_mol TotEng Press Volume 599 0 -3313.3878 0 -3313.3878 14760.962 9049.8525 609 0 -3314.0827 0 -3314.0827 -130.88643 9118.3617 Loop time of 0.451506 on 1 procs for 10 steps with 776 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 = -3313.3878262335 -3314.0825721995 -3314.08274041762 Force two-norm initial, final = 172.91264 1.5645082 Force max component initial, final = 160.73269 0.85779244 Final line search alpha, max atom move = 0.00054751320 0.00046965268 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44955 | 0.44955 | 0.44955 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029264 | 0.00029264 | 0.00029264 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001661 | | | 0.37 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096.00 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46392.0 ave 46392 max 46392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46392 Ave neighs/atom = 59.783505 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 30 3 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) = 4.028 | 4.028 | 4.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3314.0827 0 -3314.0827 -130.88643 Loop time of 1.607e-06 on 1 procs for 0 steps with 776 atoms 186.7% 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 | | 1.607e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064.00 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46150.0 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 59.471649 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) = 4.028 | 4.028 | 4.028 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 -3314.0827 -3314.0827 17.674896 81.70807 6.3138608 -130.88643 -130.88643 -132.59607 -150.6696 -109.39362 2.2694741 1842.8808 Loop time of 1.515e-06 on 1 procs for 0 steps with 776 atoms 198.0% 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 | | 1.515e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3064.00 ave 3064 max 3064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23075.0 ave 23075 max 23075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46150.0 ave 46150 max 46150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46150 Ave neighs/atom = 59.471649 Neighbor list builds = 0 Dangerous builds = 0 776 -3314.08274041762 eV 2.26947410118018 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00