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 -57.234080 0.0000000) to (11.682858 57.234080 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3103898 5.2030982 5.7522415 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -57.234080 0.0000000) to (11.682858 57.234080 8.6283622) create_atoms CPU = 0.002 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3103898 5.2030982 5.7522415 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.234080 0.0000000) to (11.682858 57.234080 8.6283622) create_atoms CPU = 0.001 seconds 530 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 = 3 28 3 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 = 1058 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 = 3 28 3 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) = 7.915 | 7.915 | 7.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4277.8195 0 -4277.8195 52191.19 343 0 -4545.1013 0 -4545.1013 13157.106 Loop time of 10.1555 on 1 procs for 343 steps with 1058 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 = -4277.81948073511 -4545.0972406692 -4545.10131232827 Force two-norm initial, final = 316.78668 0.23683410 Force max component initial, final = 71.022797 0.052512343 Final line search alpha, max atom move = 1.0000000 0.052512343 Iterations, force evaluations = 343 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.049 | 10.049 | 10.049 | 0.0 | 98.95 Neigh | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.20 Comm | 0.046258 | 0.046258 | 0.046258 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03963 | | | 0.39 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396.00 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110755.0 ave 110755 max 110755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110755 Ave neighs/atom = 104.68336 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 : 343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.915 | 7.915 | 7.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 343 0 -4545.1013 0 -4545.1013 13157.106 11538.84 356 0 -4546.6765 0 -4546.6765 -183.79979 11631.261 Loop time of 0.250519 on 1 procs for 13 steps with 1058 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 = -4545.10131232826 -4546.67609625018 -4546.67645796609 Force two-norm initial, final = 238.42751 2.9129455 Force max component initial, final = 192.12164 1.6441957 Final line search alpha, max atom move = 0.00082941872 0.0013637267 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23718 | 0.23718 | 0.23718 | 0.0 | 94.68 Neigh | 0.0067495 | 0.0067495 | 0.0067495 | 0.0 | 2.69 Comm | 0.0011877 | 0.0011877 | 0.0011877 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005401 | | | 2.16 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7507.00 ave 7507 max 7507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110660.0 ave 110660 max 110660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110660 Ave neighs/atom = 104.59357 Neighbor list builds = 1 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 = 3 29 3 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) = 7.546 | 7.546 | 7.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4546.6765 0 -4546.6765 -183.79979 Loop time of 2.446e-06 on 1 procs for 0 steps with 1058 atoms 204.4% 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 | | 2.446e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7516.00 ave 7516 max 7516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110655.0 ave 110655 max 110655 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 = 110655 Ave neighs/atom = 104.58885 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) = 7.546 | 7.546 | 7.546 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 -4546.6765 -4546.6765 11.73134 115.83369 8.5594191 -183.79979 -183.79979 -101.55551 -229.18557 -220.65828 2.262993 4550.5443 Loop time of 3.043e-06 on 1 procs for 0 steps with 1058 atoms 262.9% 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 | | 3.043e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7516.00 ave 7516 max 7516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110655.0 ave 110655 max 110655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221310.0 ave 221310 max 221310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221310 Ave neighs/atom = 209.17769 Neighbor list builds = 0 Dangerous builds = 0 1058 -4546.67645796611 eV 2.26299300001349 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10