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 -51.247131 0.0000000) to (18.118597 51.247131 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8610870 4.3747551 4.0017286 Created 328 atoms using lattice units in orthogonal box = (0.0000000 -51.247131 0.0000000) to (18.118597 51.247131 4.0017286) create_atoms CPU = 0.005 seconds 328 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8610870 4.3747551 4.0017286 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -51.247131 0.0000000) to (18.118597 51.247131 4.0017286) create_atoms CPU = 0.004 seconds 330 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 26 1 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 2 atoms, new total = 656 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 26 1 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) = 7.221 | 7.221 | 7.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2531.7721 0 -2531.7721 54812.168 82 0 -2858.2188 0 -2858.2188 3812.6174 Loop time of 2.33019 on 1 procs for 82 steps with 656 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 = -2531.7720806177 -2858.21624224145 -2858.21881726822 Force two-norm initial, final = 250.02478 0.17508892 Force max component initial, final = 79.799077 0.039058333 Final line search alpha, max atom move = 1.0000000 0.039058333 Iterations, force evaluations = 82 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2692 | 2.2692 | 2.2692 | 0.0 | 97.38 Neigh | 0.022661 | 0.022661 | 0.022661 | 0.0 | 0.97 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01475 | | | 0.63 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7326.00 ave 7326 max 7326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494.0 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 90.692073 Neighbor list builds = 3 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 : 82 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82 0 -2858.2188 0 -2858.2188 3812.6174 7431.4189 86 0 -2858.2805 0 -2858.2805 138.35079 7446.4964 Loop time of 0.114662 on 1 procs for 4 steps with 656 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2858.21881726821 -2858.28019612911 -2858.2805447444 Force two-norm initial, final = 42.161717 1.2735539 Force max component initial, final = 41.004219 1.0316752 Final line search alpha, max atom move = 0.00045049999 0.00046476967 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11094 | 0.11094 | 0.11094 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096684 | 0.00096684 | 0.00096684 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002755 | | | 2.40 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7313.00 ave 7313 max 7313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460.0 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 90.640244 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 26 1 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) = 6.852 | 6.852 | 6.852 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2858.2805 0 -2858.2805 138.35079 Loop time of 6.616e-06 on 1 procs for 0 steps with 656 atoms 226.7% 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 | | 6.616e-06 | | |100.00 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7313.00 ave 7313 max 7313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428.0 ave 59428 max 59428 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 = 59428 Ave neighs/atom = 90.591463 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) = 6.852 | 6.852 | 6.852 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 -2858.2805 -2858.2805 18.105355 102.81179 4.0003871 138.35079 138.35079 140.9974 222.6613 51.393673 2.2200558 318.31417 Loop time of 6.725e-06 on 1 procs for 0 steps with 656 atoms 237.9% 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 | | 6.725e-06 | | |100.00 Nlocal: 656.000 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7313.00 ave 7313 max 7313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428.0 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118856.0 ave 118856 max 118856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118856 Ave neighs/atom = 181.18293 Neighbor list builds = 0 Dangerous builds = 0 656 -2858.2805447444 eV 2.22005577841506 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02