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 -44.837808 0.0000000) to (10.567542 44.837808 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8708569 4.9815872 4.9815872 Created 218 atoms using lattice units in orthogonal box = (0.0000000 -44.837808 0.0000000) to (10.567542 44.837808 4.9815872) create_atoms CPU = 0.001 seconds 218 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 -44.837808 0.0000000) to (10.567542 44.837808 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 6 atoms, new total = 430 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) = 7.153 | 7.153 | 7.153 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1814.9073 0 -1814.9073 17402.155 167 0 -1850.6532 0 -1850.6532 -7488.9411 Loop time of 1.67466 on 1 procs for 167 steps with 430 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 = -1814.90725283128 -1850.65149051148 -1850.65315255889 Force two-norm initial, final = 38.060077 0.13120259 Force max component initial, final = 11.811344 0.032600061 Final line search alpha, max atom move = 1.0000000 0.032600061 Iterations, force evaluations = 167 309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 98.41 Neigh | 0.0069304 | 0.0069304 | 0.0069304 | 0.0 | 0.41 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007288 | | | 0.44 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5066.00 ave 5066 max 5066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44508.0 ave 44508 max 44508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44508 Ave neighs/atom = 103.50698 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.153 | 7.153 | 7.153 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -1850.6532 0 -1850.6532 -7488.9411 4720.8055 178 0 -1851.0651 0 -1851.0651 3585.3494 4695.3355 Loop time of 0.07227 on 1 procs for 11 steps with 430 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 = -1850.65315255889 -1851.06386833434 -1851.06512606428 Force two-norm initial, final = 78.622940 0.62188786 Force max component initial, final = 78.621358 0.073355925 Final line search alpha, max atom move = 0.00037092796 2.7209764e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069798 | 0.069798 | 0.069798 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048365 | 0.00048365 | 0.00048365 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001989 | | | 2.75 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5130.00 ave 5130 max 5130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44456.0 ave 44456 max 44456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44456 Ave neighs/atom = 103.38605 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 22 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) = 6.785 | 6.785 | 6.785 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1851.0651 0 -1851.0651 3585.3494 Loop time of 2.02e-06 on 1 procs for 0 steps with 430 atoms 247.5% 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 | | 2.02e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5127.00 ave 5127 max 5127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44552.0 ave 44552 max 44552 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 = 44552 Ave neighs/atom = 103.60930 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) = 6.785 | 6.785 | 6.785 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 -1851.0651 -1851.0651 10.61981 89.675615 4.9303247 3585.3494 3585.3494 -25.154846 10759.413 21.79033 2.2918147 1504.962 Loop time of 1.848e-06 on 1 procs for 0 steps with 430 atoms 216.5% 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 | | 1.848e-06 | | |100.00 Nlocal: 430.000 ave 430 max 430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5127.00 ave 5127 max 5127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44552.0 ave 44552 max 44552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89104.0 ave 89104 max 89104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89104 Ave neighs/atom = 207.21860 Neighbor list builds = 0 Dangerous builds = 0 430 -1851.06512606428 eV 2.29181466591974 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02