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 = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -35.926259 0.0000000) to (31.110002 35.926259 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5838466 5.5265748 6.1011734 Created 629 atoms using lattice units in orthogonal box = (0.0000000 -35.926259 0.0000000) to (31.110002 35.926259 6.1011734) create_atoms CPU = 0.001 seconds 629 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5838466 5.5265748 6.1011734 Created 628 atoms using lattice units in orthogonal box = (0.0000000 -35.926259 0.0000000) to (31.110002 35.926259 6.1011734) create_atoms CPU = 0.001 seconds 628 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 = 8 18 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 29 atoms, new total = 1228 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 = 8 18 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) = 7.812 | 7.812 | 7.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5194.0282 0 -5194.0282 1340.6635 589 0 -5277.492 0 -5277.492 24658.407 Loop time of 17.1799 on 1 procs for 589 steps with 1228 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 = -5194.02819194741 -5277.48707732114 -5277.49201811287 Force two-norm initial, final = 31.615320 0.26515345 Force max component initial, final = 7.0569619 0.040722136 Final line search alpha, max atom move = 1.0000000 0.040722136 Iterations, force evaluations = 589 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.945 | 16.945 | 16.945 | 0.0 | 98.63 Neigh | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.59 Comm | 0.074901 | 0.074901 | 0.074901 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05844 | | | 0.34 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7231.00 ave 7231 max 7231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122611.0 ave 122611 max 122611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122611 Ave neighs/atom = 99.846091 Neighbor list builds = 16 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 : 589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.813 | 7.813 | 7.813 Mbytes Step Temp E_pair E_mol TotEng Press Volume 589 0 -5277.492 0 -5277.492 24658.407 13638.148 617 0 -5284.1684 0 -5284.1684 7631.0616 13789.071 Loop time of 0.446541 on 1 procs for 28 steps with 1228 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5277.49201811288 -5284.16648643753 -5284.1683719387 Force two-norm initial, final = 466.49255 5.6915194 Force max component initial, final = 450.16033 3.9408182 Final line search alpha, max atom move = 0.00044863909 0.0017680051 Iterations, force evaluations = 28 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43667 | 0.43667 | 0.43667 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00163 | 0.00163 | 0.00163 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008239 | | | 1.85 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7281.00 ave 7281 max 7281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122515.0 ave 122515 max 122515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122515 Ave neighs/atom = 99.767915 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 = 8 18 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) = 7.444 | 7.444 | 7.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5284.1684 0 -5284.1684 7631.0616 Loop time of 1.834e-06 on 1 procs for 0 steps with 1228 atoms 163.6% 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 | | 1.834e-06 | | |100.00 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183.00 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118418.0 ave 118418 max 118418 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 = 118418 Ave neighs/atom = 96.431596 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) = 7.444 | 7.444 | 7.444 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 -5284.1684 -5284.1684 30.614032 71.852518 6.2686277 7631.0616 7631.0616 247.55599 23116.087 -470.45802 2.1929677 3028.9941 Loop time of 2.433e-06 on 1 procs for 0 steps with 1228 atoms 205.5% 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 | | 2.433e-06 | | |100.00 Nlocal: 1228.00 ave 1228 max 1228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7183.00 ave 7183 max 7183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118418.0 ave 118418 max 118418 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236836.0 ave 236836 max 236836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236836 Ave neighs/atom = 192.86319 Neighbor list builds = 0 Dangerous builds = 0 1228 -5284.1683719387 eV 2.19296765403353 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17