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 -64.951951 0.0000000) to (32.475976 64.951951 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9669139 4.9669139 3.5225141 Created 680 atoms using lattice units in orthogonal box = (0.0000000 -64.951951 0.0000000) to (32.475976 64.951951 3.5225141) create_atoms CPU = 0.002 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9669139 4.9669139 3.5225141 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -64.951951 0.0000000) to (32.475976 64.951951 3.5225141) create_atoms CPU = 0.002 seconds 682 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 = 8 32 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 0 atoms, new total = 1362 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 = 8 32 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) = 7.867 | 7.867 | 7.867 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5301.0988 0 -5301.0988 42236.306 87 0 -5826.2653 0 -5826.2653 -1156.9142 Loop time of 3.40314 on 1 procs for 87 steps with 1362 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5301.09883480463 -5826.25972156578 -5826.26534912666 Force two-norm initial, final = 348.03540 0.27545420 Force max component initial, final = 65.645927 0.055149583 Final line search alpha, max atom move = 1.0000000 0.055149583 Iterations, force evaluations = 87 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3334 | 3.3334 | 3.3334 | 0.0 | 97.95 Neigh | 0.02792 | 0.02792 | 0.02792 | 0.0 | 0.82 Comm | 0.025335 | 0.025335 | 0.025335 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01646 | | | 0.48 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11735.0 ave 11735 max 11735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138012.0 ave 138012 max 138012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138012 Ave neighs/atom = 101.33040 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.880 | 7.880 | 7.880 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -5826.2653 0 -5826.2653 -1156.9142 14860.627 106 0 -5827.6483 0 -5827.6483 240.30403 14837.015 Loop time of 0.602114 on 1 procs for 19 steps with 1362 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5826.26534912666 -5827.644189004 -5827.64829680805 Force two-norm initial, final = 116.33028 6.8056371 Force max component initial, final = 79.607218 6.0788239 Final line search alpha, max atom move = 7.7505724e-05 0.00047114364 Iterations, force evaluations = 19 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58361 | 0.58361 | 0.58361 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032057 | 0.0032057 | 0.0032057 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0153 | | | 2.54 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12510.0 ave 12510 max 12510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138154.0 ave 138154 max 138154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138154 Ave neighs/atom = 101.43465 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 = 8 32 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) = 7.512 | 7.512 | 7.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5827.6483 0 -5827.6483 240.30403 Loop time of 3.698e-06 on 1 procs for 0 steps with 1362 atoms 135.2% 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 | | 3.698e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12570.0 ave 12570 max 12570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138684.0 ave 138684 max 138684 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 = 138684 Ave neighs/atom = 101.82379 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) = 7.512 | 7.512 | 7.512 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 -5827.6483 -5827.6483 32.137721 129.0618 3.5771219 240.30403 240.30403 -188.49311 652.16712 257.23807 2.2645974 169.10825 Loop time of 3.647e-06 on 1 procs for 0 steps with 1362 atoms 191.9% 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 | | 3.647e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12570.0 ave 12570 max 12570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138684.0 ave 138684 max 138684 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277368.0 ave 277368 max 277368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277368 Ave neighs/atom = 203.64758 Neighbor list builds = 0 Dangerous builds = 0 1362 -5827.64829680805 eV 2.2645973596364 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04