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 -44.834285 0.0000000) to (10.567542 44.834285 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8708569 4.9815872 4.9815872 Created 216 atoms using lattice units in orthogonal box = (0.0000000 -44.834285 0.0000000) to (10.567542 44.834285 4.9815872) create_atoms CPU = 0.001 seconds 216 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8708569 4.9815872 4.9815872 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -44.834285 0.0000000) to (10.567542 44.834285 4.9815872) create_atoms CPU = 0.001 seconds 218 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 22 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 2 atoms, new total = 432 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 22 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) = 7.149 | 7.149 | 7.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1745.193 0 -1745.193 62018.68 178 0 -1859.8591 0 -1859.8591 6233.47 Loop time of 2.18507 on 1 procs for 178 steps with 432 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1745.19295865307 -1859.85740731282 -1859.85906241388 Force two-norm initial, final = 256.72363 0.14345938 Force max component initial, final = 87.132322 0.013938529 Final line search alpha, max atom move = 1.0000000 0.013938529 Iterations, force evaluations = 178 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1509 | 2.1509 | 2.1509 | 0.0 | 98.44 Neigh | 0.0055247 | 0.0055247 | 0.0055247 | 0.0 | 0.25 Comm | 0.017796 | 0.017796 | 0.017796 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01081 | | | 0.49 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5152.00 ave 5152 max 5152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44676.0 ave 44676 max 44676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44676 Ave neighs/atom = 103.41667 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 : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.150 | 7.150 | 7.150 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178 0 -1859.8591 0 -1859.8591 6233.47 4720.4346 201 0 -1862.394 0 -1862.394 -210.05467 4722.9874 Loop time of 0.184267 on 1 procs for 23 steps with 432 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 = -1859.85906241388 -1862.39375406948 -1862.39399547512 Force two-norm initial, final = 186.80575 1.4884602 Force max component initial, final = 145.09701 0.91466251 Final line search alpha, max atom move = 0.0010497757 0.00096019044 Iterations, force evaluations = 23 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17477 | 0.17477 | 0.17477 | 0.0 | 94.85 Neigh | 0.0026006 | 0.0026006 | 0.0026006 | 0.0 | 1.41 Comm | 0.0013288 | 0.0013288 | 0.0013288 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005566 | | | 3.02 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171.00 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44590.0 ave 44590 max 44590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44590 Ave neighs/atom = 103.21759 Neighbor list builds = 1 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 23 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) = 6.782 | 6.782 | 6.782 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1862.394 0 -1862.394 -210.05467 Loop time of 2.133e-06 on 1 procs for 0 steps with 432 atoms 187.5% 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 | | 2.133e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189.00 ave 5189 max 5189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44516.0 ave 44516 max 44516 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 = 44516 Ave neighs/atom = 103.04630 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) = 6.782 | 6.782 | 6.782 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 -1862.394 -1862.394 10.576708 91.326507 4.8895562 -210.05467 -210.05467 -127.84201 -197.77373 -304.54828 2.3503999 1733.4277 Loop time of 2.208e-06 on 1 procs for 0 steps with 432 atoms 271.7% 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 | | 2.208e-06 | | |100.00 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5189.00 ave 5189 max 5189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44516.0 ave 44516 max 44516 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89032.0 ave 89032 max 89032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89032 Ave neighs/atom = 206.09259 Neighbor list builds = 0 Dangerous builds = 0 432 -1862.39399547512 eV 2.35039989330363 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02