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 -37.613681 0.0000000) to (21.714235 37.613681 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7142725 5.2786188 6.1011734 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.613681 0.0000000) to (21.714235 37.613681 6.1011734) create_atoms CPU = 0.001 seconds 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7142725 5.2786188 6.1011734 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.613681 0.0000000) to (21.714235 37.613681 6.1011734) create_atoms CPU = 0.001 seconds 458 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 = 6 19 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 18 atoms, new total = 898 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 = 6 19 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) = 7.316 | 7.316 | 7.316 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3791.1301 0 -3791.1301 6644.698 154 0 -3850.2979 0 -3850.2979 -15754.765 Loop time of 3.18548 on 1 procs for 154 steps with 898 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 = -3791.13006586288 -3850.29439128932 -3850.29787765112 Force two-norm initial, final = 36.706992 0.22079274 Force max component initial, final = 7.7117056 0.063336839 Final line search alpha, max atom move = 1.0000000 0.063336839 Iterations, force evaluations = 154 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1414 | 3.1414 | 3.1414 | 0.0 | 98.62 Neigh | 0.017703 | 0.017703 | 0.017703 | 0.0 | 0.56 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01102 | | | 0.35 Nlocal: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6455.00 ave 6455 max 6455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93100.0 ave 93100 max 93100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93100 Ave neighs/atom = 103.67483 Neighbor list builds = 4 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 : 154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes Step Temp E_pair E_mol TotEng Press Volume 154 0 -3850.2979 0 -3850.2979 -15754.765 9966.2952 169 0 -3851.4911 0 -3851.4911 -12720.42 9970.9085 Loop time of 0.190784 on 1 procs for 15 steps with 898 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 = -3850.29787765112 -3851.49027582012 -3851.49106275739 Force two-norm initial, final = 147.18801 1.5232171 Force max component initial, final = 130.00693 0.92410970 Final line search alpha, max atom move = 0.00044867108 0.00041462129 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1863 | 0.1863 | 0.1863 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081234 | 0.00081234 | 0.00081234 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003668 | | | 1.92 Nlocal: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6467.00 ave 6467 max 6467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93178.0 ave 93178 max 93178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93178 Ave neighs/atom = 103.76169 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 = 6 19 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) = 6.947 | 6.947 | 6.947 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3851.4911 0 -3851.4911 -12720.42 Loop time of 1.804e-06 on 1 procs for 0 steps with 898 atoms 110.9% 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 | | 1.804e-06 | | |100.00 Nlocal: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021.00 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93130.0 ave 93130 max 93130 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 = 93130 Ave neighs/atom = 103.70824 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) = 6.947 | 6.947 | 6.947 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 -3851.4911 -3851.4911 21.449658 75.227363 6.1792891 -12720.42 -12720.42 146.68138 -38312.313 4.3710399 2.2530705 3885.2588 Loop time of 1.662e-06 on 1 procs for 0 steps with 898 atoms 120.3% 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 | | 1.662e-06 | | |100.00 Nlocal: 898.000 ave 898 max 898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021.00 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93130.0 ave 93130 max 93130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186260.0 ave 186260 max 186260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186260 Ave neighs/atom = 207.41648 Neighbor list builds = 0 Dangerous builds = 0 898 -3851.49106275739 eV 2.25307052849501 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03