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 -57.666041 0.0000000) to (40.776049 57.666041 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0859775 5.5944667 4.9815872 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -57.666041 0.0000000) to (40.776049 57.666041 4.9815872) create_atoms CPU = 0.003 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0859775 5.5944667 4.9815872 Created 1080 atoms using lattice units in orthogonal box = (0.0000000 -57.666041 0.0000000) to (40.776049 57.666041 4.9815872) create_atoms CPU = 0.002 seconds 1080 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 = 10 29 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 = 2144 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 = 10 29 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) = 8.506 | 8.506 | 8.506 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8526.5929 0 -8526.5929 42318.106 576 0 -9249.287 0 -9249.287 18668.906 Loop time of 34.3486 on 1 procs for 576 steps with 2144 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 = -8526.59291774911 -9249.27855365668 -9249.28700371368 Force two-norm initial, final = 537.23532 0.32140690 Force max component initial, final = 68.484720 0.015307967 Final line search alpha, max atom move = 1.0000000 0.015307967 Iterations, force evaluations = 576 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.868 | 33.868 | 33.868 | 0.0 | 98.60 Neigh | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.48 Comm | 0.17774 | 0.17774 | 0.17774 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1378 | | | 0.40 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12636.0 ave 12636 max 12636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219708.0 ave 219708 max 219708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219708 Ave neighs/atom = 102.47575 Neighbor list builds = 13 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 : 576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.507 | 8.507 | 8.507 Mbytes Step Temp E_pair E_mol TotEng Press Volume 576 0 -9249.287 0 -9249.287 18668.906 23427.342 594 0 -9254.5789 0 -9254.5789 -15.549377 23628.573 Loop time of 0.584467 on 1 procs for 18 steps with 2144 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9249.28700371363 -9254.57057774687 -9254.5788638355 Force two-norm initial, final = 671.69431 1.3994900 Force max component initial, final = 661.56705 0.32799514 Final line search alpha, max atom move = 5.8466231e-05 1.9176640e-05 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5702 | 0.5702 | 0.5702 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021643 | 0.0021643 | 0.0021643 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01211 | | | 2.07 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12590.0 ave 12590 max 12590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 219664.0 ave 219664 max 219664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219664 Ave neighs/atom = 102.45522 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 29 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) = 8.138 | 8.138 | 8.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9254.5789 0 -9254.5789 -15.549377 Loop time of 2.385e-06 on 1 procs for 0 steps with 2144 atoms 167.7% 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 | | 2.385e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12391.0 ave 12391 max 12391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216580.0 ave 216580 max 216580 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 = 216580 Ave neighs/atom = 101.01679 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) = 8.138 | 8.138 | 8.138 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 -9254.5789 -9254.5789 41.497554 115.05447 4.9489318 -15.549377 -15.549377 -13.363401 -22.186748 -11.097982 2.312652 5410.5692 Loop time of 2.517e-06 on 1 procs for 0 steps with 2144 atoms 238.4% 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 | | 2.517e-06 | | |100.00 Nlocal: 2144.00 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12391.0 ave 12391 max 12391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 216580.0 ave 216580 max 216580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433160.0 ave 433160 max 433160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433160 Ave neighs/atom = 202.03358 Neighbor list builds = 0 Dangerous builds = 0 2144 -9254.5788638355 eV 2.31265197167977 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:35