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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -39.816697 0.0000000) to (9.3848855 39.816697 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2658570 4.8262663 4.0017286 Created 132 atoms using lattice units in orthogonal box = (0.0000000 -39.816697 0.0000000) to (9.3848855 39.816697 4.0017286) create_atoms CPU = 0.002 seconds 132 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2658570 4.8262663 4.0017286 Created 134 atoms using lattice units in orthogonal box = (0.0000000 -39.816697 0.0000000) to (9.3848855 39.816697 4.0017286) create_atoms CPU = 0.002 seconds 134 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 20 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 0 atoms, new total = 266 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 20 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) = 7.051 | 7.051 | 7.051 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1035.1078 0 -1035.1078 52458.78 58 0 -1157.4563 0 -1157.4563 16687.765 Loop time of 0.765702 on 1 procs for 58 steps with 266 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1035.10778413325 -1157.45536610754 -1157.45630921246 Force two-norm initial, final = 138.20769 0.10026725 Force max component initial, final = 58.114052 0.015874445 Final line search alpha, max atom move = 1.0000000 0.015874445 Iterations, force evaluations = 58 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74648 | 0.74648 | 0.74648 | 0.0 | 97.49 Neigh | 0.0031763 | 0.0031763 | 0.0031763 | 0.0 | 0.41 Comm | 0.0096078 | 0.0096078 | 0.0096078 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006438 | | | 0.84 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159.00 ave 4159 max 4159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24354.0 ave 24354 max 24354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24354 Ave neighs/atom = 91.556391 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.051 | 7.051 | 7.051 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1157.4563 0 -1157.4563 16687.765 2990.693 68 0 -1157.7168 0 -1157.7168 -96.007331 3016.6693 Loop time of 0.0886759 on 1 procs for 10 steps with 266 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 = -1157.45630921245 -1157.71671354709 -1157.71683200642 Force two-norm initial, final = 64.778535 0.54232754 Force max component initial, final = 59.866043 0.34281456 Final line search alpha, max atom move = 0.00094425127 0.00032370308 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084447 | 0.084447 | 0.084447 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010146 | 0.0010146 | 0.0010146 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003214 | | | 3.62 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24360.0 ave 24360 max 24360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24360 Ave neighs/atom = 91.578947 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 = 3 20 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) = 6.682 | 6.682 | 6.682 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1157.7168 0 -1157.7168 -96.007331 Loop time of 6.525e-06 on 1 procs for 0 steps with 266 atoms 199.2% 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 | | 6.525e-06 | | |100.00 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24252.0 ave 24252 max 24252 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 = 24252 Ave neighs/atom = 91.172932 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) = 6.682 | 6.682 | 6.682 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 -1157.7168 -1157.7168 9.3665968 80.320822 4.009754 -96.007331 -96.007331 -152.50921 -183.64319 48.130414 2.2670303 174.57555 Loop time of 7.077e-06 on 1 procs for 0 steps with 266 atoms 268.5% 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 | | 7.077e-06 | | |100.00 Nlocal: 266.000 ave 266 max 266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24252.0 ave 24252 max 24252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48504.0 ave 48504 max 48504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48504 Ave neighs/atom = 182.34586 Neighbor list builds = 0 Dangerous builds = 0 266 -1157.71683200642 eV 2.26703034963429 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01