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 -30.607338 0.0000000) to (10.202446 30.607338 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9240177 3.9240177 2.8296494 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -30.607338 0.0000000) to (10.202446 30.607338 2.8296494) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9240177 3.9240177 2.8296494 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -30.607338 0.0000000) to (10.202446 30.607338 2.8296494) create_atoms CPU = 0.000 seconds 79 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 = 3 15 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 1 atoms, new total = 156 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 = 3 15 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) = 6.957 | 6.957 | 6.957 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -551.98901 0 -551.98901 62743.959 70 0 -677.3316 0 -677.3316 8940.98 Loop time of 0.254483 on 1 procs for 70 steps with 156 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 = -551.98900923397 -677.331243874882 -677.331596959544 Force two-norm initial, final = 87.819767 0.060367927 Force max component initial, final = 31.054922 0.014992925 Final line search alpha, max atom move = 1.0000000 0.014992925 Iterations, force evaluations = 70 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24909 | 0.24909 | 0.24909 | 0.0 | 97.88 Neigh | 0.00082263 | 0.00082263 | 0.00082263 | 0.0 | 0.32 Comm | 0.003104 | 0.003104 | 0.003104 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001466 | | | 0.58 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3183.00 ave 3183 max 3183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14379.0 ave 14379 max 14379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14379 Ave neighs/atom = 92.173077 Neighbor list builds = 1 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 : 70 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.957 | 6.957 | 6.957 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70 0 -677.3316 0 -677.3316 8940.98 1767.2277 79 0 -677.42453 0 -677.42453 -211.90376 1775.8807 Loop time of 0.0241602 on 1 procs for 9 steps with 156 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 = -677.331596959544 -677.424464709114 -677.424534967472 Force two-norm initial, final = 25.410072 0.49699677 Force max component initial, final = 24.888137 0.30221624 Final line search alpha, max atom move = 0.0027716527 0.00083763847 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022868 | 0.022868 | 0.022868 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027363 | 0.00027363 | 0.00027363 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001019 | | | 4.22 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14218.0 ave 14218 max 14218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14218 Ave neighs/atom = 91.141026 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 = 3 16 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) = 6.589 | 6.589 | 6.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -677.42453 0 -677.42453 -211.90376 Loop time of 1.84e-06 on 1 procs for 0 steps with 156 atoms 163.0% 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 | | 1.84e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14183.0 ave 14183 max 14183 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 = 14183 Ave neighs/atom = 90.916667 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) = 6.589 | 6.589 | 6.589 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 -677.42453 -677.42453 10.183383 61.693815 2.8267023 -211.90376 -211.90376 -151.24574 -274.78969 -209.67584 2.2238063 94.58595 Loop time of 1.755e-06 on 1 procs for 0 steps with 156 atoms 170.9% 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 | | 1.755e-06 | | |100.00 Nlocal: 156.000 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3190.00 ave 3190 max 3190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14183.0 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28366.0 ave 28366 max 28366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28366 Ave neighs/atom = 181.83333 Neighbor list builds = 0 Dangerous builds = 0 156 -677.424534967472 eV 2.22380626547868 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00