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 -52.131971 0.0000000) to (42.562700 52.131971 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2474562 4.9986184 5.7522415 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -52.131971 0.0000000) to (42.562700 52.131971 8.6283622) create_atoms CPU = 0.002 seconds 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2474562 4.9986184 5.7522415 Created 1758 atoms using lattice units in orthogonal box = (0.0000000 -52.131971 0.0000000) to (42.562700 52.131971 8.6283622) create_atoms CPU = 0.002 seconds 1758 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 = 11 26 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 60 atoms, new total = 3456 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 = 11 26 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) = 15.77 | 15.77 | 15.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14656.003 0 -14656.003 2785.2538 418 0 -14867.767 0 -14867.767 -29348.72 Loop time of 33.3551 on 1 procs for 418 steps with 3456 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 = -14656.0028850921 -14867.7517602869 -14867.7665505992 Force two-norm initial, final = 52.887937 0.41127260 Force max component initial, final = 5.8492297 0.10322022 Final line search alpha, max atom move = 0.51007660 0.052650218 Iterations, force evaluations = 418 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.998 | 32.998 | 32.998 | 0.0 | 98.93 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 0.50 Comm | 0.088658 | 0.088658 | 0.088658 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1034 | | | 0.31 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12610.0 ave 12610 max 12610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349361.0 ave 349361 max 349361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349361 Ave neighs/atom = 101.08825 Neighbor list builds = 10 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 : 418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 418 0 -14867.767 0 -14867.767 -29348.72 38290.557 437 0 -14880.623 0 -14880.623 6075.1578 37613.376 Loop time of 0.866163 on 1 procs for 19 steps with 3456 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 = -14867.7665505992 -14880.6179853688 -14880.6226085949 Force two-norm initial, final = 1538.4917 5.5856585 Force max component initial, final = 1416.2853 3.1057457 Final line search alpha, max atom move = 6.6075977e-05 0.00020521518 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85267 | 0.85267 | 0.85267 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018741 | 0.0018741 | 0.0018741 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01162 | | | 1.34 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12617.0 ave 12617 max 12617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350303.0 ave 350303 max 350303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350303 Ave neighs/atom = 101.36082 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 26 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) = 14.65 | 14.65 | 14.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14880.623 0 -14880.623 6075.1578 Loop time of 1.995e-06 on 1 procs for 0 steps with 3456 atoms 200.5% 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 | | 1.995e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703.0 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 354206.0 ave 354206 max 354206 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 = 354206 Ave neighs/atom = 102.49016 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) = 14.65 | 14.65 | 14.65 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 -14880.623 -14880.623 41.785556 104.26394 8.6334024 6075.1578 6075.1578 129.87661 17982.624 112.97273 2.2261573 13307.411 Loop time of 2.13e-06 on 1 procs for 0 steps with 3456 atoms 234.7% 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 | | 2.13e-06 | | |100.00 Nlocal: 3456.00 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703.0 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 354206.0 ave 354206 max 354206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708412.0 ave 708412 max 708412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708412 Ave neighs/atom = 204.98032 Neighbor list builds = 0 Dangerous builds = 0 3456 -14880.6226085949 eV 2.22615725300225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34