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 -65.336427 0.0000000) to (23.098670 65.336427 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9089620 6.0774795 4.9815872 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -65.336427 0.0000000) to (23.098670 65.336427 4.9815872) create_atoms CPU = 0.003 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9089620 6.0774795 4.9815872 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -65.336427 0.0000000) to (23.098670 65.336427 4.9815872) create_atoms CPU = 0.002 seconds 690 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 32 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 8 atoms, new total = 1372 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 32 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) = 7.916 | 7.916 | 7.916 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5838.5072 0 -5838.5072 6910.0311 326 0 -5917.3059 0 -5917.3059 -4746.5228 Loop time of 10.4777 on 1 procs for 326 steps with 1372 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 = -5838.5071848148 -5917.3000878014 -5917.30591443269 Force two-norm initial, final = 39.624351 0.24246633 Force max component initial, final = 9.9675037 0.036566690 Final line search alpha, max atom move = 1.0000000 0.036566690 Iterations, force evaluations = 326 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 98.79 Neigh | 0.033816 | 0.033816 | 0.033816 | 0.0 | 0.32 Comm | 0.055323 | 0.055323 | 0.055323 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03801 | | | 0.36 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9991.00 ave 9991 max 9991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141210.0 ave 141210 max 141210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141210 Ave neighs/atom = 102.92274 Neighbor list builds = 5 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 : 326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.919 | 7.919 | 7.919 Mbytes Step Temp E_pair E_mol TotEng Press Volume 326 0 -5917.3059 0 -5917.3059 -4746.5228 15036.269 331 0 -5917.5369 0 -5917.5369 -5284.2829 15044.772 Loop time of 0.116817 on 1 procs for 5 steps with 1372 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 = -5917.30591443268 -5917.53585457468 -5917.5369017735 Force two-norm initial, final = 80.834297 0.42251620 Force max component initial, final = 62.530622 0.037664650 Final line search alpha, max atom move = 0.00023976802 9.0307787e-06 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1142 | 0.1142 | 0.1142 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051642 | 0.00051642 | 0.00051642 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002097 | | | 1.80 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9963.00 ave 9963 max 9963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141011.0 ave 141011 max 141011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141011 Ave neighs/atom = 102.77770 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 32 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) = 7.551 | 7.551 | 7.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5917.5369 0 -5917.5369 -5284.2829 Loop time of 1.647e-06 on 1 procs for 0 steps with 1372 atoms 121.4% 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 | | 1.647e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9994.00 ave 9994 max 9994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140814.0 ave 140814 max 140814 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 = 140814 Ave neighs/atom = 102.63411 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) = 7.551 | 7.551 | 7.551 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 -5917.5369 -5917.5369 23.197687 130.67285 4.963129 -5284.2829 -5284.2829 -1.1108333 -15853.859 2.1215429 2.2745388 5599.059 Loop time of 1.976e-06 on 1 procs for 0 steps with 1372 atoms 151.8% 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 | | 1.976e-06 | | |100.00 Nlocal: 1372.00 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9994.00 ave 9994 max 9994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140814.0 ave 140814 max 140814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281628.0 ave 281628 max 281628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281628 Ave neighs/atom = 205.26822 Neighbor list builds = 0 Dangerous builds = 0 1372 -5917.5369017735 eV 2.27453880107019 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10