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 -63.408777 0.0000000) to (44.834285 63.408777 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0886066 5.8708569 4.9815872 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.408777 0.0000000) to (44.834285 63.408777 4.9815872) create_atoms CPU = 0.004 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0886066 5.8708569 4.9815872 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.408777 0.0000000) to (44.834285 63.408777 4.9815872) create_atoms CPU = 0.004 seconds 1298 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 31 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 12 atoms, new total = 2584 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 31 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) = 15.04 | 15.04 | 15.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10983.68 0 -10983.68 6690.7894 242 0 -11142.069 0 -11142.069 -8989.8111 Loop time of 14.0564 on 1 procs for 242 steps with 2584 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 = -10983.6795603468 -11142.0584074907 -11142.0690372244 Force two-norm initial, final = 52.817247 0.36121143 Force max component initial, final = 10.547625 0.024778819 Final line search alpha, max atom move = 0.60266837 0.014933410 Iterations, force evaluations = 242 437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.905 | 13.905 | 13.905 | 0.0 | 98.92 Neigh | 0.037696 | 0.037696 | 0.037696 | 0.0 | 0.27 Comm | 0.062085 | 0.062085 | 0.062085 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05133 | | | 0.37 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14785.0 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266923.0 ave 266923 max 266923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266923 Ave neighs/atom = 103.29837 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 : 242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 242 0 -11142.069 0 -11142.069 -8989.8111 28324.181 257 0 -11146.675 0 -11146.675 -13179.084 28413.06 Loop time of 0.557936 on 1 procs for 15 steps with 2584 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 = -11142.0690372244 -11146.6716503648 -11146.6749378443 Force two-norm initial, final = 501.22519 1.4738668 Force max component initial, final = 407.83981 0.30907929 Final line search alpha, max atom move = 9.2863359e-05 2.8702141e-05 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54696 | 0.54696 | 0.54696 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018292 | 0.0018292 | 0.0018292 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00915 | | | 1.64 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14813.0 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267228.0 ave 267228 max 267228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267228 Ave neighs/atom = 103.41641 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 = 12 31 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) = 13.93 | 13.93 | 13.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11146.675 0 -11146.675 -13179.084 Loop time of 2.021e-06 on 1 procs for 0 steps with 2584 atoms 197.9% 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 | | 2.021e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14535.0 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264928.0 ave 264928 max 264928 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 = 264928 Ave neighs/atom = 102.52632 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) = 13.93 | 13.93 | 13.93 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 -11146.675 -11146.675 45.478586 126.81755 4.9264227 -13179.084 -13179.084 5.111822 -39559.599 17.235592 2.313457 9929.1775 Loop time of 2.236e-06 on 1 procs for 0 steps with 2584 atoms 223.6% 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 | | 2.236e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14535.0 ave 14535 max 14535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264928.0 ave 264928 max 264928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529856.0 ave 529856 max 529856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529856 Ave neighs/atom = 205.05263 Neighbor list builds = 0 Dangerous builds = 0 2584 -11146.6749378443 eV 2.31345704081758 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15