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 -70.629711 0.0000000) to (40.776049 70.629711 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4773797 5.6219852 6.1011734 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -70.629711 0.0000000) to (40.776049 70.629711 6.1011734) create_atoms CPU = 0.004 seconds 1610 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 -70.629711 0.0000000) to (40.776049 70.629711 6.1011734) create_atoms CPU = 0.003 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 36 atoms, new total = 3184 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) = 15.68 | 15.68 | 15.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13556.723 0 -13556.723 -662.42318 443 0 -13688.781 0 -13688.781 16846.085 Loop time of 36.1863 on 1 procs for 443 steps with 3184 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13556.7231460178 -13688.7687786384 -13688.7809106602 Force two-norm initial, final = 28.397912 0.36866640 Force max component initial, final = 5.7557004 0.043033320 Final line search alpha, max atom move = 0.45791388 0.019705554 Iterations, force evaluations = 443 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.73 | 35.73 | 35.73 | 0.0 | 98.74 Neigh | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.37 Comm | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1454 | | | 0.40 Nlocal: 3184.00 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15212.0 ave 15212 max 15212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322336.0 ave 322336 max 322336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322336 Ave neighs/atom = 101.23618 Neighbor list builds = 8 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 : 443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.68 | 15.68 | 15.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 443 0 -13688.781 0 -13688.781 16846.085 35142.766 470 0 -13703.086 0 -13703.086 -475.60634 35518.404 Loop time of 1.25363 on 1 procs for 27 steps with 3184 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 = -13688.7809106602 -13703.0802271044 -13703.0855932392 Force two-norm initial, final = 1075.3737 2.6422742 Force max component initial, final = 1046.9071 1.3580182 Final line search alpha, max atom move = 3.9321016e-05 5.3398654e-05 Iterations, force evaluations = 27 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037189 | 0.0037189 | 0.0037189 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02055 | | | 1.64 Nlocal: 3184.00 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192.0 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322006.0 ave 322006 max 322006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322006 Ave neighs/atom = 101.13254 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 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 -13703.086 0 -13703.086 -475.60634 Loop time of 2.054e-06 on 1 procs for 0 steps with 3184 atoms 194.7% 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 | | 2.054e-06 | | |100.00 Nlocal: 3184.00 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792.0 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316234.0 ave 316234 max 316234 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 = 316234 Ave neighs/atom = 99.319724 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 -13703.086 -13703.086 40.223904 141.25942 6.2510331 -475.60634 -475.60634 -15.634936 -1473.9467 62.762599 2.1754491 10373.643 Loop time of 2.629e-06 on 1 procs for 0 steps with 3184 atoms 228.2% 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 | | 2.629e-06 | | |100.00 Nlocal: 3184.00 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792.0 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 316234.0 ave 316234 max 316234 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632468.0 ave 632468 max 632468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632468 Ave neighs/atom = 198.63945 Neighbor list builds = 0 Dangerous builds = 0 3184 -13703.0855932392 eV 2.17544909831871 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37