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 -34.307676 0.0000000) to (28.012100 34.307676 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0017286 3.9675544 4.6207982 Created 588 atoms using lattice units in orthogonal box = (0.0000000 -34.307676 0.0000000) to (28.012100 34.307676 6.9311973) create_atoms CPU = 0.001 seconds 588 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0017286 3.9675544 4.6207982 Created 590 atoms using lattice units in orthogonal box = (0.0000000 -34.307676 0.0000000) to (28.012100 34.307676 6.9311973) create_atoms CPU = 0.001 seconds 590 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 17 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 0 atoms, new total = 1178 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 17 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) = 7.796 | 7.796 | 7.796 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4662.6693 0 -4662.6693 78272.657 66 0 -5113.9875 0 -5113.9875 12678.746 Loop time of 1.48269 on 1 procs for 66 steps with 1178 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 = -4662.66933667923 -5113.98286149968 -5113.98754002374 Force two-norm initial, final = 463.19489 0.24872774 Force max component initial, final = 80.717243 0.060159904 Final line search alpha, max atom move = 1.0000000 0.060159904 Iterations, force evaluations = 66 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 98.36 Neigh | 0.011634 | 0.011634 | 0.011634 | 0.0 | 0.78 Comm | 0.0066668 | 0.0066668 | 0.0066668 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00601 | | | 0.41 Nlocal: 1178.00 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6906.00 ave 6906 max 6906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107354.0 ave 107354 max 107354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107354 Ave neighs/atom = 91.132428 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.796 | 7.796 | 7.796 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -5113.9875 0 -5113.9875 12678.746 13322.178 75 0 -5114.7356 0 -5114.7356 -68.491501 13418.867 Loop time of 0.160587 on 1 procs for 9 steps with 1178 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 = -5113.98754002372 -5114.73543203649 -5114.73560161959 Force two-norm initial, final = 213.40438 1.5490524 Force max component initial, final = 194.95850 1.0230189 Final line search alpha, max atom move = 0.00043664390 0.00044669494 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.157 | 0.157 | 0.157 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002938 | | | 1.83 Nlocal: 1178.00 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6875.00 ave 6875 max 6875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107130.0 ave 107130 max 107130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107130 Ave neighs/atom = 90.942275 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 17 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) = 7.427 | 7.427 | 7.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5114.7356 0 -5114.7356 -68.491501 Loop time of 1.653e-06 on 1 procs for 0 steps with 1178 atoms 181.5% 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 | | 1.653e-06 | | |100.00 Nlocal: 1178.00 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6869.00 ave 6869 max 6869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106812.0 ave 106812 max 106812 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 = 106812 Ave neighs/atom = 90.672326 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) = 7.427 | 7.427 | 7.427 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 -5114.7356 -5114.7356 28.004894 69.166669 6.9276357 -68.491501 -68.491501 -122.11427 -89.2463 5.8860673 2.1868011 814.66167 Loop time of 1.797e-06 on 1 procs for 0 steps with 1178 atoms 222.6% 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 | | 1.797e-06 | | |100.00 Nlocal: 1178.00 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6869.00 ave 6869 max 6869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 106812.0 ave 106812 max 106812 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213624.0 ave 213624 max 213624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213624 Ave neighs/atom = 181.34465 Neighbor list builds = 0 Dangerous builds = 0 1178 -5114.73560161959 eV 2.18680105285134 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01