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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -30.212388 0.0000000) to (17.443131 30.212388 4.9010966) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5902975 4.2403352 4.9010966 Created 228 atoms using lattice units in orthogonal box = (0.0000000 -30.212388 0.0000000) to (17.443131 30.212388 4.9010966) create_atoms CPU = 0.001 seconds 228 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5902975 4.2403352 4.9010966 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -30.212388 0.0000000) to (17.443131 30.212388 4.9010966) create_atoms CPU = 0.001 seconds 230 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 = 5 15 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 0 atoms, new total = 458 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 = 5 15 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) = 7.105 | 7.105 | 7.105 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1911.0831 0 -1911.0831 64934.816 98 0 -1990.1276 0 -1990.1276 9086.7407 Loop time of 1.13655 on 1 procs for 98 steps with 458 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 = -1911.08312914259 -1990.12582209423 -1990.12758912433 Force two-norm initial, final = 159.37520 0.14584257 Force max component initial, final = 50.717446 0.032779636 Final line search alpha, max atom move = 1.0000000 0.032779636 Iterations, force evaluations = 98 189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007296 | 0.007296 | 0.007296 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005338 | | | 0.47 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4627.00 ave 4627 max 4627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42154.0 ave 42154 max 42154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42154 Ave neighs/atom = 92.039301 Neighbor list builds = 0 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 : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.105 | 7.105 | 7.105 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -1990.1276 0 -1990.1276 9086.7407 5165.7424 103 0 -1990.2418 0 -1990.2418 294.96017 5189.924 Loop time of 0.042226 on 1 procs for 5 steps with 458 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 = -1990.12758912433 -1990.24066376361 -1990.24183337241 Force two-norm initial, final = 57.394347 2.1520775 Force max component initial, final = 51.190699 2.0191759 Final line search alpha, max atom move = 0.00027353511 0.00055231551 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040882 | 0.040882 | 0.040882 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002506 | 0.0002506 | 0.0002506 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001093 | | | 2.59 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424.00 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42260.0 ave 42260 max 42260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42260 Ave neighs/atom = 92.270742 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 = 5 15 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) = 6.735 | 6.735 | 6.735 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1990.2418 0 -1990.2418 294.96017 Loop time of 2.106e-06 on 1 procs for 0 steps with 458 atoms 142.5% 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 | | 2.106e-06 | | |100.00 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424.00 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42132.0 ave 42132 max 42132 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 = 42132 Ave neighs/atom = 91.991266 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) = 6.735 | 6.735 | 6.735 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 -1990.2418 -1990.2418 17.446176 60.674261 4.9029363 294.96017 294.96017 48.646894 625.91153 210.32207 2.2526453 328.3028 Loop time of 1.958e-06 on 1 procs for 0 steps with 458 atoms 153.2% 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 | | 1.958e-06 | | |100.00 Nlocal: 458.000 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424.00 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 42132.0 ave 42132 max 42132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84264.0 ave 84264 max 84264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84264 Ave neighs/atom = 183.98253 Neighbor list builds = 0 Dangerous builds = 0 458 -1990.24183337241 eV 2.25264528217793 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01