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 -69.742221 0.0000000) to (42.708214 69.742221 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9390452 4.9815872 5.7522415 Created 2352 atoms using lattice units in orthogonal box = (0.0000000 -69.742221 0.0000000) to (42.708214 69.742221 8.6283622) create_atoms CPU = 0.004 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9390452 4.9815872 5.7522415 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -69.742221 0.0000000) to (42.708214 69.742221 8.6283622) create_atoms CPU = 0.003 seconds 2358 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 35 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 = 4710 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 35 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) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18652.216 0 -18652.216 45821.886 394 0 -20260.648 0 -20260.648 3988.0994 Loop time of 52.2133 on 1 procs for 394 steps with 4710 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18652.2160444026 -20260.628640895 -20260.6484610642 Force two-norm initial, final = 673.50460 0.55437504 Force max component initial, final = 59.223552 0.066760564 Final line search alpha, max atom move = 1.0000000 0.066760564 Iterations, force evaluations = 394 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.717 | 51.717 | 51.717 | 0.0 | 99.05 Neigh | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.32 Comm | 0.14535 | 0.14535 | 0.14535 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1861 | | | 0.36 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16376.0 ave 16376 max 16376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486480.0 ave 486480 max 486480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486480 Ave neighs/atom = 103.28662 Neighbor list builds = 6 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 : 394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 394 0 -20260.648 0 -20260.648 3988.0994 51400.288 400 0 -20262.659 0 -20262.659 -25.039614 51528.549 Loop time of 0.527389 on 1 procs for 6 steps with 4710 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 = -20260.6484610645 -20262.6502360278 -20262.6592173235 Force two-norm initial, final = 546.75249 2.0755365 Force max component initial, final = 338.22192 1.1888846 Final line search alpha, max atom move = 3.7847172e-05 4.4995920e-05 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5189 | 0.5189 | 0.5189 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007369 | | | 1.40 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16373.0 ave 16373 max 16373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 486484.0 ave 486484 max 486484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 486484 Ave neighs/atom = 103.28747 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 = 11 35 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) = 15.33 | 15.33 | 15.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20262.659 0 -20262.659 -25.039614 Loop time of 2.602e-06 on 1 procs for 0 steps with 4710 atoms 192.2% 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 | | 2.602e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16413.0 ave 16413 max 16413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485320.0 ave 485320 max 485320 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 = 485320 Ave neighs/atom = 103.04034 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) = 15.33 | 15.33 | 15.33 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 -20262.659 -20262.659 42.868394 140.03986 8.5833937 -25.039614 -25.039614 -37.104617 -10.121794 -27.89243 2.221911 18169.523 Loop time of 2.64e-06 on 1 procs for 0 steps with 4710 atoms 303.0% 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 | | 2.64e-06 | | |100.00 Nlocal: 4710.00 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16413.0 ave 16413 max 16413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 485320.0 ave 485320 max 485320 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 970640.0 ave 970640 max 970640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 970640 Ave neighs/atom = 206.08068 Neighbor list builds = 0 Dangerous builds = 0 4710 -20262.6592173235 eV 2.22191104807938 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:53