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 -70.626188 0.0000000) to (40.776049 70.626188 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4773797 5.6219852 6.1011734 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -70.626188 0.0000000) to (40.776049 70.626188 6.1011734) create_atoms CPU = 0.011 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4773797 5.6219852 6.1011734 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -70.626188 0.0000000) to (40.776049 70.626188 6.1011734) create_atoms CPU = 0.011 seconds 1610 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 = 10 35 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 4 atoms, new total = 3214 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 = 10 35 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) = 15.67 | 15.67 | 15.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13267.35 0 -13267.35 30940.072 150 0 -13805.375 0 -13805.375 8337.6627 Loop time of 23.0745 on 1 procs for 150 steps with 3214 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13267.3502342669 -13805.363310812 -13805.3745001131 Force two-norm initial, final = 422.62874 0.35434429 Force max component initial, final = 78.812124 0.088226110 Final line search alpha, max atom move = 0.88666279 0.078226809 Iterations, force evaluations = 150 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.796 | 22.796 | 22.796 | 0.0 | 98.79 Neigh | 0.079182 | 0.079182 | 0.079182 | 0.0 | 0.34 Comm | 0.10235 | 0.10235 | 0.10235 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09733 | | | 0.42 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15274.0 ave 15274 max 15274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 325116.0 ave 325116 max 325116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325116 Ave neighs/atom = 101.15619 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 : 150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 150 0 -13805.375 0 -13805.375 8337.6627 35141.013 173 0 -13813.998 0 -13813.998 3.2960697 35382.824 Loop time of 2.20237 on 1 procs for 23 steps with 3214 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13805.3745001131 -13813.9937842072 -13813.9982668219 Force two-norm initial, final = 708.62248 1.9786736 Force max component initial, final = 698.94391 0.19386684 Final line search alpha, max atom move = 7.0819301e-05 1.3729514e-05 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1224 | 2.1224 | 2.1224 | 0.0 | 96.37 Neigh | 0.036308 | 0.036308 | 0.036308 | 0.0 | 1.65 Comm | 0.0099671 | 0.0099671 | 0.0099671 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03372 | | | 1.53 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15239.0 ave 15239 max 15239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335906.0 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335906 Ave neighs/atom = 104.51338 Neighbor list builds = 1 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 35 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) = 14.55 | 14.55 | 14.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13813.998 0 -13813.998 3.2960697 Loop time of 8.5e-06 on 1 procs for 0 steps with 3214 atoms 611.8% 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 | | 8.5e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15235.0 ave 15235 max 15235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335906.0 ave 335906 max 335906 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 = 335906 Ave neighs/atom = 104.51338 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) = 14.55 | 14.55 | 14.55 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 -13813.998 -13813.998 40.430764 140.29118 6.2380692 3.2960697 3.2960697 6.738369 7.2704378 -4.1205976 2.2176504 13828.943 Loop time of 7.277e-06 on 1 procs for 0 steps with 3214 atoms 233.6% 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 | | 7.277e-06 | | |100.00 Nlocal: 3214.00 ave 3214 max 3214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15235.0 ave 15235 max 15235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335906.0 ave 335906 max 335906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671812.0 ave 671812 max 671812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671812 Ave neighs/atom = 209.02676 Neighbor list builds = 0 Dangerous builds = 0 3214 -13813.9982668219 eV 2.2176503844585 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26