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 -37.448361 0.0000000) to (37.444839 37.448361 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9705538 4.9705538 3.5225141 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -37.448361 0.0000000) to (37.444839 37.448361 3.5225141) create_atoms CPU = 0.002 seconds 453 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9705538 4.9705538 3.5225141 Created 453 atoms using lattice units in orthogonal box = (0.0000000 -37.448361 0.0000000) to (37.444839 37.448361 3.5225141) create_atoms CPU = 0.002 seconds 453 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 = 10 19 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 23 atoms, new total = 883 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 = 10 19 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) = 7.266 | 7.266 | 7.266 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3740.1032 0 -3740.1032 -6608.195 57 0 -3764.7329 0 -3764.7329 -26626.681 Loop time of 2.29647 on 1 procs for 57 steps with 883 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 = -3740.10323793427 -3764.72915836615 -3764.73286193678 Force two-norm initial, final = 12.908003 0.23034191 Force max component initial, final = 3.7040557 0.067296884 Final line search alpha, max atom move = 1.0000000 0.067296884 Iterations, force evaluations = 57 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.256 | 2.256 | 2.256 | 0.0 | 98.24 Neigh | 0.0097695 | 0.0097695 | 0.0097695 | 0.0 | 0.43 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01275 | | | 0.56 Nlocal: 883.000 ave 883 max 883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611.00 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88422.0 ave 88422 max 88422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88422 Ave neighs/atom = 100.13817 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.267 | 7.267 | 7.267 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -3764.7329 0 -3764.7329 -26626.681 9878.8757 266 0 -3787.5714 0 -3787.5714 42718.746 9901.0504 Loop time of 5.059 on 1 procs for 209 steps with 883 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 = -3764.73286193678 -3787.56809878832 -3787.57143822737 Force two-norm initial, final = 173.24502 7.9290572 Force max component initial, final = 140.36769 3.7491411 Final line search alpha, max atom move = 0.00015069101 0.00056496186 Iterations, force evaluations = 209 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8315 | 4.8315 | 4.8315 | 0.0 | 95.50 Neigh | 0.061998 | 0.061998 | 0.061998 | 0.0 | 1.23 Comm | 0.039039 | 0.039039 | 0.039039 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1265 | | | 2.50 Nlocal: 883.000 ave 883 max 883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8748.00 ave 8748 max 8748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87922.0 ave 87922 max 87922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87922 Ave neighs/atom = 99.571914 Neighbor list builds = 6 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 = 11 19 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) = 6.909 | 6.909 | 6.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3787.5714 0 -3787.5714 42718.746 Loop time of 6.335e-06 on 1 procs for 0 steps with 883 atoms 173.6% 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 | | 6.335e-06 | | |100.00 Nlocal: 883.000 ave 883 max 883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708.00 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87868.0 ave 87868 max 87868 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 = 87868 Ave neighs/atom = 99.510759 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) = 6.909 | 6.909 | 6.909 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 -3787.5714 -3787.5714 43.624171 74.896722 3.0303394 42718.746 42718.746 706.79927 127001.34 448.09752 2.2129721 311.20284 Loop time of 6.986e-06 on 1 procs for 0 steps with 883 atoms 300.6% 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 | | 6.986e-06 | | |100.00 Nlocal: 883.000 ave 883 max 883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708.00 ave 8708 max 8708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87868.0 ave 87868 max 87868 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175736.0 ave 175736 max 175736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175736 Ave neighs/atom = 199.02152 Neighbor list builds = 0 Dangerous builds = 0 883 -3787.57143822737 eV 2.21297210866412 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07