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 -65.332904 0.0000000) to (23.098670 65.332904 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9089620 6.0774795 4.9815872 Created 688 atoms using lattice units in orthogonal box = (0.0000000 -65.332904 0.0000000) to (23.098670 65.332904 4.9815872) create_atoms CPU = 0.003 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9089620 6.0774795 4.9815872 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -65.332904 0.0000000) to (23.098670 65.332904 4.9815872) create_atoms CPU = 0.002 seconds 690 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 = 6 32 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 = 1372 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 = 6 32 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) = 7.914 | 7.914 | 7.914 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5653.4027 0 -5653.4027 30841.742 378 0 -5919.0034 0 -5919.0034 -3490.2877 Loop time of 14.0756 on 1 procs for 378 steps with 1372 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5653.40269084212 -5918.99745975452 -5919.00336095977 Force two-norm initial, final = 301.80743 0.26620087 Force max component initial, final = 95.644782 0.019659578 Final line search alpha, max atom move = 1.0000000 0.019659578 Iterations, force evaluations = 378 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.877 | 13.877 | 13.877 | 0.0 | 98.59 Neigh | 0.063911 | 0.063911 | 0.063911 | 0.0 | 0.45 Comm | 0.080695 | 0.080695 | 0.080695 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05443 | | | 0.39 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10048.0 ave 10048 max 10048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141312.0 ave 141312 max 141312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141312 Ave neighs/atom = 102.99708 Neighbor list builds = 8 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 : 378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.918 | 7.918 | 7.918 Mbytes Step Temp E_pair E_mol TotEng Press Volume 378 0 -5919.0034 0 -5919.0034 -3490.2877 15035.458 385 0 -5919.4582 0 -5919.4582 -57.58382 15007.987 Loop time of 0.175123 on 1 procs for 7 steps with 1372 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 = -5919.00336095977 -5919.45797620905 -5919.458211868 Force two-norm initial, final = 133.84350 1.2213061 Force max component initial, final = 128.73763 0.66827919 Final line search alpha, max atom move = 0.00048518067 0.00032423614 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17071 | 0.17071 | 0.17071 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078285 | 0.00078285 | 0.00078285 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003629 | | | 2.07 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10053.0 ave 10053 max 10053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141254.0 ave 141254 max 141254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141254 Ave neighs/atom = 102.95481 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 = 6 32 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) = 7.549 | 7.549 | 7.549 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5919.4582 0 -5919.4582 -57.58382 Loop time of 2.113e-06 on 1 procs for 0 steps with 1372 atoms 189.3% 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 | | 2.113e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10032.0 ave 10032 max 10032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141430.0 ave 141430 max 141430 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 = 141430 Ave neighs/atom = 103.08309 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) = 7.549 | 7.549 | 7.549 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 -5919.4582 -5919.4582 23.181133 129.87839 4.9848362 -57.58382 -57.58382 -71.596788 -31.245526 -69.909146 2.315914 5433.9457 Loop time of 2.373e-06 on 1 procs for 0 steps with 1372 atoms 252.8% 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 | | 2.373e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10032.0 ave 10032 max 10032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141430.0 ave 141430 max 141430 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282860.0 ave 282860 max 282860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282860 Ave neighs/atom = 206.16618 Neighbor list builds = 0 Dangerous builds = 0 1372 -5919.458211868 eV 2.31591402399924 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14