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 -35.575649 0.0000000) to (25.155782 35.575649 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4392557 5.5804939 4.9815872 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -35.575649 0.0000000) to (25.155782 35.575649 4.9815872) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4392557 5.5804939 4.9815872 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -35.575649 0.0000000) to (25.155782 35.575649 4.9815872) create_atoms CPU = 0.001 seconds 410 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 18 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 = 818 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 18 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) = 7.254 | 7.254 | 7.254 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3167.7193 0 -3167.7193 91245.197 199 0 -3521.781 0 -3521.781 8253.0012 Loop time of 4.48925 on 1 procs for 199 steps with 818 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 = -3167.71928792456 -3521.77749213937 -3521.78101206256 Force two-norm initial, final = 350.41338 0.21323892 Force max component initial, final = 69.125295 0.036776137 Final line search alpha, max atom move = 1.0000000 0.036776137 Iterations, force evaluations = 199 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4273 | 4.4273 | 4.4273 | 0.0 | 98.62 Neigh | 0.013836 | 0.013836 | 0.013836 | 0.0 | 0.31 Comm | 0.027923 | 0.027923 | 0.027923 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02016 | | | 0.45 Nlocal: 818.000 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6335.00 ave 6335 max 6335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84648.0 ave 84648 max 84648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84648 Ave neighs/atom = 103.48166 Neighbor list builds = 3 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 : 199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.255 | 7.255 | 7.255 Mbytes Step Temp E_pair E_mol TotEng Press Volume 199 0 -3521.781 0 -3521.781 8253.0012 8916.3764 210 0 -3522.3637 0 -3522.3637 -25.469264 8952.343 Loop time of 0.147434 on 1 procs for 11 steps with 818 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 = -3521.78101206256 -3522.36329297924 -3522.36374932588 Force two-norm initial, final = 121.40365 1.5306288 Force max component initial, final = 119.94132 0.67298137 Final line search alpha, max atom move = 0.00073375857 0.00049380585 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14323 | 0.14323 | 0.14323 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066593 | 0.00066593 | 0.00066593 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003543 | | | 2.40 Nlocal: 818.000 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6352.00 ave 6352 max 6352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84220.0 ave 84220 max 84220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84220 Ave neighs/atom = 102.95844 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 18 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) = 6.886 | 6.886 | 6.886 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3522.3637 0 -3522.3637 -25.469264 Loop time of 2.476e-06 on 1 procs for 0 steps with 818 atoms 161.6% 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 | | 2.476e-06 | | |100.00 Nlocal: 818.000 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371.00 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83876.0 ave 83876 max 83876 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 = 83876 Ave neighs/atom = 102.53790 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) = 6.886 | 6.886 | 6.886 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 -3522.3637 -3522.3637 25.093805 71.880454 4.9631725 -25.469264 -25.469264 82.646845 -121.67593 -37.378708 2.2738465 3107.7304 Loop time of 2.431e-06 on 1 procs for 0 steps with 818 atoms 246.8% 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 | | 2.431e-06 | | |100.00 Nlocal: 818.000 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6371.00 ave 6371 max 6371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83876.0 ave 83876 max 83876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167752.0 ave 167752 max 167752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167752 Ave neighs/atom = 205.07579 Neighbor list builds = 0 Dangerous builds = 0 818 -3522.36374932588 eV 2.27384652855227 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05