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 -45.660524 0.0000000) to (26.360082 45.660524 6.1011734) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6485890 5.4353573 6.1011734 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -45.660524 0.0000000) to (26.360082 45.660524 6.1011734) create_atoms CPU = 0.001 seconds 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6485890 5.4353573 6.1011734 Created 676 atoms using lattice units in orthogonal box = (0.0000000 -45.660524 0.0000000) to (26.360082 45.660524 6.1011734) create_atoms CPU = 0.001 seconds 676 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 23 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 24 atoms, new total = 1328 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 23 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) = 7.874 | 7.874 | 7.874 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5619.9928 0 -5619.9928 5645.2467 198 0 -5696.9873 0 -5696.9873 -10275.837 Loop time of 6.21889 on 1 procs for 198 steps with 1328 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 = -5619.99283877621 -5696.98164281921 -5696.98730257176 Force two-norm initial, final = 49.873865 0.23635451 Force max component initial, final = 12.172092 0.029391216 Final line search alpha, max atom move = 1.0000000 0.029391216 Iterations, force evaluations = 198 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1483 | 6.1483 | 6.1483 | 0.0 | 98.86 Neigh | 0.019997 | 0.019997 | 0.019997 | 0.0 | 0.32 Comm | 0.028324 | 0.028324 | 0.028324 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02227 | | | 0.36 Nlocal: 1328.00 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7998.00 ave 7998 max 7998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137456.0 ave 137456 max 137456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137456 Ave neighs/atom = 103.50602 Neighbor list builds = 3 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 : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.874 | 7.874 | 7.874 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198 0 -5696.9873 0 -5696.9873 -10275.837 14686.93 212 0 -5698.5923 0 -5698.5923 -10466.918 14716.657 Loop time of 0.260818 on 1 procs for 14 steps with 1328 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 = -5696.98730257176 -5698.59006630828 -5698.59228244853 Force two-norm initial, final = 199.53915 1.5685120 Force max component initial, final = 156.76262 0.44801746 Final line search alpha, max atom move = 0.00018548744 8.3101610e-05 Iterations, force evaluations = 14 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25535 | 0.25535 | 0.25535 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093336 | 0.00093336 | 0.00093336 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004532 | | | 1.74 Nlocal: 1328.00 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8007.00 ave 8007 max 8007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137308.0 ave 137308 max 137308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137308 Ave neighs/atom = 103.39458 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 = 7 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) = 7.505 | 7.505 | 7.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5698.5923 0 -5698.5923 -10466.918 Loop time of 1.488e-06 on 1 procs for 0 steps with 1328 atoms 134.4% 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 | | 1.488e-06 | | |100.00 Nlocal: 1328.00 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005.00 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137188.0 ave 137188 max 137188 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 = 137188 Ave neighs/atom = 103.30422 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) = 7.505 | 7.505 | 7.505 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 -5698.5923 -5698.5923 26.070003 91.321047 6.1815473 -10466.918 -10466.918 0.6257465 -31351.961 -49.417408 2.2344673 5475.4517 Loop time of 9.399e-06 on 1 procs for 0 steps with 1328 atoms 0.0% 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 | | 9.399e-06 | | |100.00 Nlocal: 1328.00 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005.00 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137188.0 ave 137188 max 137188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274376.0 ave 274376 max 274376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274376 Ave neighs/atom = 206.60843 Neighbor list builds = 0 Dangerous builds = 0 1328 -5698.59228244853 eV 2.2344673467758 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06