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 -28.299324 0.0000000) to (2.8296494 28.299324 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494 Created 21 atoms using lattice units in orthogonal box = (0.0000000 -28.299324 0.0000000) to (2.8296494 28.299324 2.8296494) create_atoms CPU = 0.001 seconds 21 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494 Created 21 atoms using lattice units in orthogonal box = (0.0000000 -28.299324 0.0000000) to (2.8296494 28.299324 2.8296494) create_atoms CPU = 0.000 seconds 21 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 = 1 14 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 = 40 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 = 1 14 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) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -175.02264 0 -175.02264 -145.25106 1 0 -175.02272 0 -175.02272 -152.65059 Loop time of 0.00480711 on 1 procs for 1 steps with 40 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 = -175.022643339655 -175.022643339655 -175.022718689935 Force two-norm initial, final = 0.043574252 0.012479863 Force max component initial, final = 0.029510875 0.0068378925 Final line search alpha, max atom move = 1.0000000 0.0068378925 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0043487 | 0.0043487 | 0.0043487 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018931 | 0.00018931 | 0.00018931 | 0.0 | 3.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002691 | | | 5.60 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134.00 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3600.00 ave 3600 max 3600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3600 Ave neighs/atom = 90.000000 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -175.02272 0 -175.02272 -152.65059 453.18062 2 0 -175.02272 0 -175.02272 -56.170403 453.15244 Loop time of 0.00488896 on 1 procs for 1 steps with 40 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -175.022718689935 -175.022718689935 -175.022719724731 Force two-norm initial, final = 0.043897828 0.012654735 Force max component initial, final = 0.029759640 0.0067965514 Final line search alpha, max atom move = 0.033602557 0.00022838151 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0042066 | 0.0042066 | 0.0042066 | 0.0 | 86.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017341 | 0.00017341 | 0.00017341 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005089 | | | 10.41 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134.00 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3600.00 ave 3600 max 3600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3600 Ave neighs/atom = 90.000000 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 = 1 14 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) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -175.02272 0 -175.02272 -56.170403 Loop time of 8.771e-06 on 1 procs for 0 steps with 40 atoms 102.6% 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 | | 8.771e-06 | | |100.00 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134.00 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3600.00 ave 3600 max 3600 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 = 3600 Ave neighs/atom = 90.000000 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) = 6.559 | 6.559 | 6.559 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 -175.02272 -175.02272 2.8295615 56.598648 2.8295615 -56.170403 -56.170403 6.0254756 -180.56216 6.0254756 2.4504884 9.823149e-06 Loop time of 8.811e-06 on 1 procs for 0 steps with 40 atoms 124.8% 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 | | 8.811e-06 | | |100.00 Nlocal: 40.0000 ave 40 max 40 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134.00 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3600.00 ave 3600 max 3600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7200.00 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7200 Ave neighs/atom = 180.00000 Neighbor list builds = 0 Dangerous builds = 0 40 -175.022719724731 eV 2.45048837842917 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00