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 -45.110191 0.0000000) to (22.555096 45.110191 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9511185 4.9511185 3.5225141 Created 328 atoms using lattice units in orthogonal box = (0.0000000 -45.110191 0.0000000) to (22.555096 45.110191 3.5225141) create_atoms CPU = 0.001 seconds 328 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9511185 4.9511185 3.5225141 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -45.110191 0.0000000) to (22.555096 45.110191 3.5225141) create_atoms CPU = 0.000 seconds 330 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 23 1 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 = 658 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 23 1 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) = 7.192 | 7.192 | 7.192 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2758.9995 0 -2758.9995 31624.287 86 0 -2811.4993 0 -2811.4993 1860.971 Loop time of 1.3439 on 1 procs for 86 steps with 658 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 = -2758.99947520794 -2811.49696945508 -2811.49928592321 Force two-norm initial, final = 39.510705 0.19155669 Force max component initial, final = 11.715172 0.062868718 Final line search alpha, max atom move = 1.0000000 0.062868718 Iterations, force evaluations = 86 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3177 | 1.3177 | 1.3177 | 0.0 | 98.05 Neigh | 0.0078878 | 0.0078878 | 0.0078878 | 0.0 | 0.59 Comm | 0.011706 | 0.011706 | 0.011706 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006631 | | | 0.49 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7418.00 ave 7418 max 7418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66974.0 ave 66974 max 66974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66974 Ave neighs/atom = 101.78419 Neighbor list builds = 2 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.193 | 7.193 | 7.193 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -2811.4993 0 -2811.4993 1860.971 7168.0673 107 0 -2812.6337 0 -2812.6337 -563.82777 7171.7782 Loop time of 0.197761 on 1 procs for 21 steps with 658 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2811.49928592321 -2812.63129229585 -2812.63371198336 Force two-norm initial, final = 76.824423 6.0560451 Force max component initial, final = 67.056455 5.7589544 Final line search alpha, max atom move = 0.0026155253 0.015062691 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1906 | 0.1906 | 0.1906 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013055 | 0.0013055 | 0.0013055 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005851 | | | 2.96 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7400.00 ave 7400 max 7400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66958.0 ave 66958 max 66958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66958 Ave neighs/atom = 101.75988 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 22 1 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) = 6.824 | 6.824 | 6.824 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2812.6337 0 -2812.6337 -563.82777 Loop time of 1.572e-06 on 1 procs for 0 steps with 658 atoms 190.8% 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 | | 1.572e-06 | | |100.00 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484.00 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67176.0 ave 67176 max 67176 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 = 67176 Ave neighs/atom = 102.09119 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) = 6.824 | 6.824 | 6.824 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 -2812.6337 -2812.6337 22.26113 89.588383 3.5960683 -563.82777 -563.82777 -213.85624 -164.21097 -1313.4161 2.2152754 150.64524 Loop time of 1.571e-06 on 1 procs for 0 steps with 658 atoms 191.0% 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 | | 1.571e-06 | | |100.00 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7484.00 ave 7484 max 7484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67176.0 ave 67176 max 67176 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134352.0 ave 134352 max 134352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134352 Ave neighs/atom = 204.18237 Neighbor list builds = 0 Dangerous builds = 0 658 -2812.63371198336 eV 2.21527539662714 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02