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 -33.480864 0.0000000) to (41.005516 33.480864 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6863447 4.3046825 4.6207982 Created 839 atoms using lattice units in orthogonal box = (0.0000000 -33.480864 0.0000000) to (41.005516 33.480864 6.9311973) create_atoms CPU = 0.002 seconds 839 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6863447 4.3046825 4.6207982 Created 845 atoms using lattice units in orthogonal box = (0.0000000 -33.480864 0.0000000) to (41.005516 33.480864 6.9311973) create_atoms CPU = 0.001 seconds 845 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 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 16 atoms, new total = 1668 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 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) = 7.954 | 7.954 | 7.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6562.3222 0 -6562.3222 63932.833 86 0 -7242.6918 0 -7242.6918 -4867.5325 Loop time of 3.33346 on 1 procs for 86 steps with 1668 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 = -6562.32222970639 -7242.68579870275 -7242.69179987268 Force two-norm initial, final = 421.67349 0.28021704 Force max component initial, final = 65.872859 0.050501944 Final line search alpha, max atom move = 1.0000000 0.050501944 Iterations, force evaluations = 86 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2849 | 3.2849 | 3.2849 | 0.0 | 98.54 Neigh | 0.015841 | 0.015841 | 0.015841 | 0.0 | 0.48 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01518 | | | 0.46 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8020.00 ave 8020 max 8020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151434.0 ave 151434 max 151434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151434 Ave neighs/atom = 90.787770 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.954 | 7.954 | 7.954 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -7242.6918 0 -7242.6918 -4867.5325 19031.683 89 0 -7242.789 0 -7242.789 -26.580152 18973.284 Loop time of 0.12256 on 1 procs for 3 steps with 1668 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 = -7242.69179987268 -7242.78859557522 -7242.78901521634 Force two-norm initial, final = 102.45085 0.63985520 Force max component initial, final = 75.411980 0.35667212 Final line search alpha, max atom move = 0.00031873430 0.00011368364 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12016 | 0.12016 | 0.12016 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041119 | 0.00041119 | 0.00041119 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001984 | | | 1.62 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008.00 ave 8008 max 8008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151373.0 ave 151373 max 151373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151373 Ave neighs/atom = 90.751199 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 = 10 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) = 7.585 | 7.585 | 7.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7242.789 0 -7242.789 -26.580152 Loop time of 2.09e-06 on 1 procs for 0 steps with 1668 atoms 191.4% 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 | | 2.09e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8017.00 ave 8017 max 8017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151530.0 ave 151530 max 151530 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 = 151530 Ave neighs/atom = 90.845324 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) = 7.585 | 7.585 | 7.585 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 -7242.789 -7242.789 40.974639 66.856593 6.9260104 -26.580152 -26.580152 -22.807799 -30.071466 -26.86119 2.1643974 1211.3122 Loop time of 2.62e-06 on 1 procs for 0 steps with 1668 atoms 229.0% 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 | | 2.62e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8017.00 ave 8017 max 8017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151530.0 ave 151530 max 151530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 303060.0 ave 303060 max 303060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 303060 Ave neighs/atom = 181.69065 Neighbor list builds = 0 Dangerous builds = 0 1668 -7242.78901521634 eV 2.16439740621376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03