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 -56.802356 0.0000000) to (28.399417 56.802356 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9322269 3.9322269 3.5225141 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -56.802356 0.0000000) to (28.399417 56.802356 3.5225141) create_atoms CPU = 0.005 seconds 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9322269 3.9322269 3.5225141 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -56.802356 0.0000000) to (28.399417 56.802356 3.5225141) create_atoms CPU = 0.004 seconds 522 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 28 1 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 8 atoms, new total = 1036 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 28 1 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) = 7.739 | 7.739 | 7.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4392.7518 0 -4392.7518 13358.834 29 0 -4426.2204 0 -4426.2204 -3503.6643 Loop time of 2.06701 on 1 procs for 29 steps with 1036 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 = -4392.75178698076 -4426.21655815475 -4426.2203569147 Force two-norm initial, final = 35.600470 0.17811539 Force max component initial, final = 10.404001 0.020837514 Final line search alpha, max atom move = 1.0000000 0.020837514 Iterations, force evaluations = 29 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0398 | 2.0398 | 2.0398 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016734 | 0.016734 | 0.016734 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01046 | | | 0.51 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10148.0 ave 10148 max 10148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103672.0 ave 103672 max 103672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103672 Ave neighs/atom = 100.06950 Neighbor list builds = 0 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.739 | 7.739 | 7.739 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -4426.2204 0 -4426.2204 -3503.6643 11364.714 43 0 -4426.5777 0 -4426.5777 -1717.3391 11338.283 Loop time of 0.549757 on 1 procs for 14 steps with 1036 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 = -4426.2203569147 -4426.57582162549 -4426.57771437626 Force two-norm initial, final = 37.778768 1.0791333 Force max component initial, final = 30.636454 0.38453713 Final line search alpha, max atom move = 0.00047256595 0.00018171915 Iterations, force evaluations = 14 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53146 | 0.53146 | 0.53146 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043269 | 0.0043269 | 0.0043269 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01397 | | | 2.54 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10166.0 ave 10166 max 10166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 104848.0 ave 104848 max 104848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104848 Ave neighs/atom = 101.20463 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 28 1 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) = 7.371 | 7.371 | 7.371 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4426.5777 0 -4426.5777 -1717.3391 Loop time of 9.552e-06 on 1 procs for 0 steps with 1036 atoms 167.5% 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 | | 9.552e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10202.0 ave 10202 max 10202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105036.0 ave 105036 max 105036 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 = 105036 Ave neighs/atom = 101.38610 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) = 7.371 | 7.371 | 7.371 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 -4426.5777 -4426.5777 28.00555 113.60471 3.5637466 -1717.3391 -1717.3391 30.701474 -5237.6926 54.973759 2.2591343 201.71304 Loop time of 1.0515e-05 on 1 procs for 0 steps with 1036 atoms 180.7% 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 | | 1.052e-05 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10202.0 ave 10202 max 10202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105036.0 ave 105036 max 105036 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210072.0 ave 210072 max 210072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210072 Ave neighs/atom = 202.77220 Neighbor list builds = 0 Dangerous builds = 0 1036 -4426.57771437626 eV 2.25913425243028 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03