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 -37.610159 0.0000000) to (26.594398 37.610159 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0653891 5.9384461 4.9815872 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -37.610159 0.0000000) to (26.594398 37.610159 4.9815872) create_atoms CPU = 0.002 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0653891 5.9384461 4.9815872 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -37.610159 0.0000000) to (26.594398 37.610159 4.9815872) create_atoms CPU = 0.001 seconds 458 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 = 7 19 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 0 atoms, new total = 914 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 = 7 19 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) = 7.287 | 7.287 | 7.287 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3758.871 0 -3758.871 43011.172 162 0 -3942.9695 0 -3942.9695 1284.0354 Loop time of 3.72529 on 1 procs for 162 steps with 914 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3758.87101706532 -3942.96610254573 -3942.9694755471 Force two-norm initial, final = 246.38290 0.19446666 Force max component initial, final = 80.208643 0.015646604 Final line search alpha, max atom move = 1.0000000 0.015646604 Iterations, force evaluations = 162 297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6806 | 3.6806 | 3.6806 | 0.0 | 98.80 Neigh | 0.0093847 | 0.0093847 | 0.0093847 | 0.0 | 0.25 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.015 | | | 0.40 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6736.00 ave 6736 max 6736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94654.0 ave 94654 max 94654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94654 Ave neighs/atom = 103.56018 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 : 162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.291 | 7.291 | 7.291 Mbytes Step Temp E_pair E_mol TotEng Press Volume 162 0 -3942.9695 0 -3942.9695 1284.0354 9965.3619 180 0 -3946.0387 0 -3946.0387 25.292683 9962.7825 Loop time of 0.227101 on 1 procs for 18 steps with 914 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 = -3942.9694755471 -3946.0372335437 -3946.03872683009 Force two-norm initial, final = 263.43726 1.7734442 Force max component initial, final = 192.91118 0.79430229 Final line search alpha, max atom move = 0.00026586654 0.00021117840 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2171 | 0.2171 | 0.2171 | 0.0 | 95.60 Neigh | 0.004196 | 0.004196 | 0.004196 | 0.0 | 1.85 Comm | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004665 | | | 2.05 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6910.00 ave 6910 max 6910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94046.0 ave 94046 max 94046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94046 Ave neighs/atom = 102.89497 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 = 7 19 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) = 6.922 | 6.922 | 6.922 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3946.0387 0 -3946.0387 25.292683 Loop time of 2.148e-06 on 1 procs for 0 steps with 914 atoms 186.2% 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 | | 2.148e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6909.00 ave 6909 max 6909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94060.0 ave 94060 max 94060 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 = 94060 Ave neighs/atom = 102.91028 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) = 6.922 | 6.922 | 6.922 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 -3946.0387 -3946.0387 27.016502 73.973709 4.9851031 25.292683 25.292683 -64.437314 125.6197 14.695662 2.2658916 3305.3179 Loop time of 2.845e-06 on 1 procs for 0 steps with 914 atoms 421.8% 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 | | 2.845e-06 | | |100.00 Nlocal: 914.000 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6909.00 ave 6909 max 6909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94060.0 ave 94060 max 94060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188120.0 ave 188120 max 188120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188120 Ave neighs/atom = 205.82057 Neighbor list builds = 0 Dangerous builds = 0 914 -3946.03872683009 eV 2.26589155380189 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04