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 -44.561364 0.0000000) to (27.288151 44.561364 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4013147 4.3123900 4.6207982 Created 742 atoms using lattice units in orthogonal box = (0.0000000 -44.561364 0.0000000) to (27.288151 44.561364 6.9311973) create_atoms CPU = 0.002 seconds 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4013147 4.3123900 4.6207982 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -44.561364 0.0000000) to (27.288151 44.561364 6.9311973) create_atoms CPU = 0.001 seconds 748 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 22 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 2 atoms, new total = 1488 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 22 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) = 7.924 | 7.924 | 7.924 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5756.3786 0 -5756.3786 45101.645 70 0 -6476.8543 0 -6476.8543 6250.8377 Loop time of 2.07852 on 1 procs for 70 steps with 1488 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5756.37860416718 -6476.84936466859 -6476.85426631952 Force two-norm initial, final = 254.23775 0.23612976 Force max component initial, final = 33.008760 0.051926590 Final line search alpha, max atom move = 1.0000000 0.051926590 Iterations, force evaluations = 70 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0461 | 2.0461 | 2.0461 | 0.0 | 98.44 Neigh | 0.014079 | 0.014079 | 0.014079 | 0.0 | 0.68 Comm | 0.0097218 | 0.0097218 | 0.0097218 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00864 | | | 0.42 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7994.00 ave 7994 max 7994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135291.0 ave 135291 max 135291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135291 Ave neighs/atom = 90.921371 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.925 | 7.925 | 7.925 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -6476.8543 0 -6476.8543 6250.8377 16856.633 76 0 -6477.2374 0 -6477.2374 -49.079102 16913.943 Loop time of 0.13569 on 1 procs for 6 steps with 1488 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 = -6476.8542663195 -6477.23598187594 -6477.23742395915 Force two-norm initial, final = 157.41894 1.0490214 Force max component initial, final = 154.47983 0.63721854 Final line search alpha, max atom move = 0.00016236317 0.00010346082 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13288 | 0.13288 | 0.13288 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00050438 | 0.00050438 | 0.00050438 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002304 | | | 1.70 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134959.0 ave 134959 max 134959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134959 Ave neighs/atom = 90.698253 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 22 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) = 7.556 | 7.556 | 7.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6477.2374 0 -6477.2374 -49.079102 Loop time of 1.818e-06 on 1 procs for 0 steps with 1488 atoms 165.0% 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 | | 1.818e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025.00 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727.0 ave 134727 max 134727 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 = 134727 Ave neighs/atom = 90.542339 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) = 7.556 | 7.556 | 7.556 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 -6477.2374 -6477.2374 27.258381 89.595859 6.9255915 -49.079102 -49.079102 -60.294798 -53.35995 -33.582558 2.2042551 864.32753 Loop time of 1.898e-06 on 1 procs for 0 steps with 1488 atoms 263.4% 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 | | 1.898e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025.00 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727.0 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269454.0 ave 269454 max 269454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269454 Ave neighs/atom = 181.08468 Neighbor list builds = 0 Dangerous builds = 0 1488 -6477.23742395915 eV 2.20425505379076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02