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 -36.947962 0.0000000) to (45.247513 36.947962 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7587744 5.3737367 5.7522415 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -36.947962 0.0000000) to (45.247513 36.947962 8.6283622) create_atoms CPU = 0.002 seconds 1324 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7587744 5.3737367 5.7522415 Created 1324 atoms using lattice units in orthogonal box = (0.0000000 -36.947962 0.0000000) to (45.247513 36.947962 8.6283622) create_atoms CPU = 0.002 seconds 1324 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 = 12 19 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 50 atoms, new total = 2598 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 = 12 19 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) = 8.689 | 8.689 | 8.689 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10972.647 0 -10972.647 5307.1644 218 0 -11198.357 0 -11198.357 -33649.327 Loop time of 13.7487 on 1 procs for 218 steps with 2598 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10972.6474598465 -11198.3458400197 -11198.3565296801 Force two-norm initial, final = 66.474959 0.33354233 Force max component initial, final = 9.3909460 0.019777513 Final line search alpha, max atom move = 1.0000000 0.019777513 Iterations, force evaluations = 218 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.613 | 13.613 | 13.613 | 0.0 | 99.02 Neigh | 0.051404 | 0.051404 | 0.051404 | 0.0 | 0.37 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04612 | | | 0.34 Nlocal: 2598.00 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9898.00 ave 9898 max 9898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264164.0 ave 264164 max 264164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264164 Ave neighs/atom = 101.67975 Neighbor list builds = 4 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 : 218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.689 | 8.689 | 8.689 Mbytes Step Temp E_pair E_mol TotEng Press Volume 218 0 -11198.357 0 -11198.357 -33649.327 28849.851 227 0 -11201.639 0 -11201.639 -8484.6279 28517.416 Loop time of 0.358387 on 1 procs for 9 steps with 2598 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 = -11198.3565296801 -11201.6368019 -11201.6386637608 Force two-norm initial, final = 786.77284 2.3356088 Force max component initial, final = 577.15416 1.8363166 Final line search alpha, max atom move = 5.5055067e-05 0.00010109853 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35272 | 0.35272 | 0.35272 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081296 | 0.00081296 | 0.00081296 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004854 | | | 1.35 Nlocal: 2598.00 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886.00 ave 9886 max 9886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264105.0 ave 264105 max 264105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264105 Ave neighs/atom = 101.65704 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 = 11 19 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) = 8.319 | 8.319 | 8.319 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11201.639 0 -11201.639 -8484.6279 Loop time of 1.794e-06 on 1 procs for 0 steps with 2598 atoms 167.2% 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 | | 1.794e-06 | | |100.00 Nlocal: 2598.00 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9924.00 ave 9924 max 9924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266352.0 ave 266352 max 266352 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 = 266352 Ave neighs/atom = 102.52194 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) = 8.319 | 8.319 | 8.319 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 -11201.639 -11201.639 44.881198 73.895925 8.5985504 -8484.6279 -8484.6279 -34.931006 -25521.765 102.81219 2.3157754 9938.8039 Loop time of 2.546e-06 on 1 procs for 0 steps with 2598 atoms 196.4% 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 | | 2.546e-06 | | |100.00 Nlocal: 2598.00 ave 2598 max 2598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9924.00 ave 9924 max 9924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266352.0 ave 266352 max 266352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532704.0 ave 532704 max 532704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532704 Ave neighs/atom = 205.04388 Neighbor list builds = 0 Dangerous builds = 0 2598 -11201.6386637608 eV 2.31577535768905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14