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_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -61.015257 0.0000000) to (24.907936 61.015257 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9779047 5.2876836 5.7522415 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -61.015257 0.0000000) to (24.907936 61.015257 8.6283622) create_atoms CPU = 0.002 seconds 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9779047 5.2876836 5.7522415 Created 1204 atoms using lattice units in orthogonal box = (0.0000000 -61.015257 0.0000000) to (24.907936 61.015257 8.6283622) create_atoms CPU = 0.002 seconds 1204 atoms in group lower Displacing atoms ... 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 30 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 40 atoms, new total = 2368 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_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.711 | 8.711 | 8.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10078.089 0 -10078.089 -3608.7192 416 0 -10211.911 0 -10211.911 -16500.033 Loop time of 28.1045 on 1 procs for 416 steps with 2368 atoms 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10078.0890866105 -10211.9012336515 -10211.9109008559 Force two-norm initial, final = 13.432407 0.31569263 Force max component initial, final = 2.3761263 0.013699677 Final line search alpha, max atom move = 1.0000000 0.013699677 Iterations, force evaluations = 416 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.777 | 27.777 | 27.777 | 0.0 | 98.83 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.44 Comm | 0.092689 | 0.092689 | 0.092689 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1113 | | | 0.40 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639.0 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239269.0 ave 239269 max 239269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239269 Ave neighs/atom = 101.04265 Neighbor list builds = 9 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 : 416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.712 | 8.712 | 8.712 Mbytes Step Temp E_pair E_mol TotEng Press Volume 416 0 -10211.911 0 -10211.911 -16500.033 26226.151 421 0 -10212.665 0 -10212.665 -4034.491 26058.99 Loop time of 0.223639 on 1 procs for 5 steps with 2368 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 = -10211.910900856 -10212.6614230229 -10212.6649683034 Force two-norm initial, final = 331.61681 1.3059682 Force max component initial, final = 239.90616 0.84161080 Final line search alpha, max atom move = 8.4945656e-05 7.1491182e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21992 | 0.21992 | 0.21992 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00060455 | 0.00060455 | 0.00060455 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003119 | | | 1.39 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634.0 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239931.0 ave 239931 max 239931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239931 Ave neighs/atom = 101.32221 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy 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) = 8.343 | 8.343 | 8.343 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10212.665 0 -10212.665 -4034.491 Loop time of 2.312e-06 on 1 procs for 0 steps with 2368 atoms 173.0% 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 | | 2.312e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654.0 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241382.0 ave 241382 max 241382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241382 Ave neighs/atom = 101.93497 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) = 8.343 | 8.343 | 8.343 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 -10212.665 -10212.665 24.810408 122.03051 8.6070681 -4034.491 -4034.491 -51.541878 -12006.972 -44.958968 2.3426827 9091.6039 Loop time of 2.734e-06 on 1 procs for 0 steps with 2368 atoms 292.6% 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 | | 2.734e-06 | | |100.00 Nlocal: 2368.00 ave 2368 max 2368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654.0 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 241382.0 ave 241382 max 241382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 482764.0 ave 482764 max 482764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 482764 Ave neighs/atom = 203.86993 Neighbor list builds = 0 Dangerous builds = 0 2368 -10212.6649683034 eV 2.34268268150751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28