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 -42.708214 0.0000000) to (34.871111 42.708214 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9815872 4.9390452 5.7522415 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -42.708214 0.0000000) to (34.871111 42.708214 8.6283622) create_atoms CPU = 0.002 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9815872 4.9390452 5.7522415 Created 1184 atoms using lattice units in orthogonal box = (0.0000000 -42.708214 0.0000000) to (34.871111 42.708214 8.6283622) create_atoms CPU = 0.002 seconds 1184 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 = 9 21 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 8 atoms, new total = 2352 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 = 9 21 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) = 8.596 | 8.596 | 8.596 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8878.7896 0 -8878.7896 52638.909 320 0 -10105.307 0 -10105.307 9871.766 Loop time of 20.8394 on 1 procs for 320 steps with 2352 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 = -8878.78956707562 -10105.2977160276 -10105.3070868132 Force two-norm initial, final = 478.51187 0.39694014 Force max component initial, final = 63.419643 0.057056818 Final line search alpha, max atom move = 1.0000000 0.057056818 Iterations, force evaluations = 320 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.569 | 20.569 | 20.569 | 0.0 | 98.70 Neigh | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.60 Comm | 0.066324 | 0.066324 | 0.066324 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07871 | | | 0.38 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9596.00 ave 9596 max 9596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240712.0 ave 240712 max 240712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240712 Ave neighs/atom = 102.34354 Neighbor list builds = 9 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.596 | 8.596 | 8.596 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -10105.307 0 -10105.307 9871.766 25700.144 355 0 -10136.613 0 -10136.613 1152.0639 25580.594 Loop time of 1.31175 on 1 procs for 35 steps with 2352 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 = -10105.3070868133 -10136.6039753294 -10136.6129139423 Force two-norm initial, final = 1738.8134 35.922315 Force max component initial, final = 1315.4497 28.771263 Final line search alpha, max atom move = 5.6862577e-05 0.0016360082 Iterations, force evaluations = 35 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 96.07 Neigh | 0.026688 | 0.026688 | 0.026688 | 0.0 | 2.03 Comm | 0.003626 | 0.003626 | 0.003626 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02123 | | | 1.62 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9636.00 ave 9636 max 9636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 239840.0 ave 239840 max 239840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239840 Ave neighs/atom = 101.97279 Neighbor list builds = 2 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 = 9 22 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) = 8.228 | 8.228 | 8.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10136.613 0 -10136.613 1152.0639 Loop time of 2.485e-06 on 1 procs for 0 steps with 2352 atoms 201.2% 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 | | 2.485e-06 | | |100.00 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9646.00 ave 9646 max 9646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240632.0 ave 240632 max 240632 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 = 240632 Ave neighs/atom = 102.30952 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) = 8.228 | 8.228 | 8.228 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 -10136.613 -10136.613 33.871773 87.342569 8.6466272 1152.0639 1152.0639 1188.1713 1842.6516 425.36897 2.1704324 9389.9369 Loop time of 2.438e-06 on 1 procs for 0 steps with 2352 atoms 287.1% 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 | | 2.438e-06 | | |100.00 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9646.00 ave 9646 max 9646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 240632.0 ave 240632 max 240632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 481264.0 ave 481264 max 481264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481264 Ave neighs/atom = 204.61905 Neighbor list builds = 0 Dangerous builds = 0 2352 -10136.6129139423 eV 2.17043243151394 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22