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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -38.901248 0.0000000) to (10.587579 38.901248 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5375337 4.3223609 4.6207982 Created 252 atoms using lattice units in orthogonal box = (0.0000000 -38.901248 0.0000000) to (10.587579 38.901248 6.9311973) create_atoms CPU = 0.001 seconds 252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5375337 4.3223609 4.6207982 Created 254 atoms using lattice units in orthogonal box = (0.0000000 -38.901248 0.0000000) to (10.587579 38.901248 6.9311973) create_atoms CPU = 0.001 seconds 254 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 = 3 19 2 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 6 atoms, new total = 500 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 = 3 19 2 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) = 7.198 | 7.198 | 7.198 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2047.3462 0 -2047.3462 59612.065 74 0 -2173.714 0 -2173.714 -7269.3781 Loop time of 0.847034 on 1 procs for 74 steps with 500 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2047.34622773244 -2173.71256859761 -2173.71399647497 Force two-norm initial, final = 270.27911 0.11268696 Force max component initial, final = 95.190590 0.018519185 Final line search alpha, max atom move = 1.0000000 0.018519185 Iterations, force evaluations = 74 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83018 | 0.83018 | 0.83018 | 0.0 | 98.01 Neigh | 0.0058879 | 0.0058879 | 0.0058879 | 0.0 | 0.70 Comm | 0.0067013 | 0.0067013 | 0.0067013 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004261 | | | 0.50 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836.00 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45364.0 ave 45364 max 45364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45364 Ave neighs/atom = 90.728000 Neighbor list builds = 2 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.204 | 7.204 | 7.204 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -2173.714 0 -2173.714 -7269.3781 5709.5048 78 0 -2173.7849 0 -2173.7849 -24.851992 5683.217 Loop time of 0.0457579 on 1 procs for 4 steps with 500 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2173.71399647497 -2173.78429135244 -2173.78485868193 Force two-norm initial, final = 46.787863 0.24213106 Force max component initial, final = 36.723911 0.14114582 Final line search alpha, max atom move = 0.00044539779 6.2866036e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044067 | 0.044067 | 0.044067 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028838 | 0.00028838 | 0.00028838 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001403 | | | 3.07 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785.00 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45268.0 ave 45268 max 45268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45268 Ave neighs/atom = 90.536000 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 = 3 19 2 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) = 6.835 | 6.835 | 6.835 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2173.7849 0 -2173.7849 -24.851992 Loop time of 1.701e-06 on 1 procs for 0 steps with 500 atoms 176.4% 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 | | 1.701e-06 | | |100.00 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785.00 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45316.0 ave 45316 max 45316 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 = 45316 Ave neighs/atom = 90.632000 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) = 6.835 | 6.835 | 6.835 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 -2173.7849 -2173.7849 10.577369 77.581381 6.9256267 -24.851992 -24.851992 -3.837286 -30.959736 -39.758955 2.1917725 285.79493 Loop time of 1.854e-06 on 1 procs for 0 steps with 500 atoms 215.7% 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 | | 1.854e-06 | | |100.00 Nlocal: 500.000 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4785.00 ave 4785 max 4785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45316.0 ave 45316 max 45316 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90632.0 ave 90632 max 90632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90632 Ave neighs/atom = 181.26400 Neighbor list builds = 0 Dangerous builds = 0 500 -2173.78485868193 eV 2.19177252453608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01