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 -45.629556 0.0000000) to (22.813363 45.629556 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.1587733 3.1587733 2.8296494 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -45.629556 0.0000000) to (22.813363 45.629556 2.8296494) create_atoms CPU = 0.002 seconds 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.1587733 3.1587733 2.8296494 Created 261 atoms using lattice units in orthogonal box = (0.0000000 -45.629556 0.0000000) to (22.813363 45.629556 2.8296494) create_atoms CPU = 0.001 seconds 261 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 23 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 4 atoms, new total = 518 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 23 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) = 7.128 | 7.128 | 7.128 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2187.3563 0 -2187.3563 42679.066 66 0 -2257.4225 0 -2257.4225 -1814.8381 Loop time of 2.39505 on 1 procs for 66 steps with 518 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2187.35631014528 -2257.42067931612 -2257.4224990995 Force two-norm initial, final = 171.98330 0.12668913 Force max component initial, final = 40.958898 0.014266711 Final line search alpha, max atom move = 1.0000000 0.014266711 Iterations, force evaluations = 66 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3409 | 2.3409 | 2.3409 | 0.0 | 97.74 Neigh | 0.014932 | 0.014932 | 0.014932 | 0.0 | 0.62 Comm | 0.025189 | 0.025189 | 0.025189 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01405 | | | 0.59 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6307.00 ave 6307 max 6307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46966.0 ave 46966 max 46966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46966 Ave neighs/atom = 90.667954 Neighbor list builds = 2 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.128 | 7.128 | 7.128 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -2257.4225 0 -2257.4225 -1814.8381 5891.1243 68 0 -2257.4254 0 -2257.4254 -319.2297 5885.6481 Loop time of 0.104894 on 1 procs for 2 steps with 518 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 = -2257.4224990995 -2257.42535636499 -2257.42536503356 Force two-norm initial, final = 8.7400647 0.18211208 Force max component initial, final = 6.4070434 0.11310856 Final line search alpha, max atom move = 0.0046409947 0.00052493622 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10131 | 0.10131 | 0.10131 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083263 | 0.00083263 | 0.00083263 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002755 | | | 2.63 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6317.00 ave 6317 max 6317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46932.0 ave 46932 max 46932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46932 Ave neighs/atom = 90.602317 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 23 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) = 6.755 | 6.755 | 6.755 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2257.4254 0 -2257.4254 -319.2297 Loop time of 1.3341e-05 on 1 procs for 0 steps with 518 atoms 134.9% 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 | | 1.334e-05 | | |100.00 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6317.00 ave 6317 max 6317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46951.0 ave 46951 max 46951 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 = 46951 Ave neighs/atom = 90.638996 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) = 6.755 | 6.755 | 6.755 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 -2257.4254 -2257.4254 22.801511 91.259112 2.8284886 -319.2297 -319.2297 30.774134 -1005.5072 17.044022 2.2805234 116.28116 Loop time of 1.2539e-05 on 1 procs for 0 steps with 518 atoms 175.5% 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 | | 1.254e-05 | | |100.00 Nlocal: 518.000 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6317.00 ave 6317 max 6317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46951.0 ave 46951 max 46951 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93902.0 ave 93902 max 93902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93902 Ave neighs/atom = 181.27799 Neighbor list builds = 0 Dangerous builds = 0 518 -2257.42536503356 eV 2.28052341992431 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02