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 -29.409409 0.0000000) to (6.9311973 29.409409 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6207982 4.9010966 4.0017286 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.409409 0.0000000) to (6.9311973 29.409409 4.0017286) create_atoms CPU = 0.001 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6207982 4.9010966 4.0017286 Created 74 atoms using lattice units in orthogonal box = (0.0000000 -29.409409 0.0000000) to (6.9311973 29.409409 4.0017286) create_atoms CPU = 0.000 seconds 74 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 = 2 15 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 4 atoms, new total = 144 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 = 2 15 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) = 7.001 | 7.001 | 7.001 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -606.62037 0 -606.62037 44652.263 12 0 -624.79295 0 -624.79295 15026.585 Loop time of 0.0470871 on 1 procs for 12 steps with 144 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 = -606.620373339551 -624.792441861014 -624.79295435513 Force two-norm initial, final = 67.296290 0.051693355 Force max component initial, final = 24.065791 0.012377049 Final line search alpha, max atom move = 1.0000000 0.012377049 Iterations, force evaluations = 12 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046098 | 0.046098 | 0.046098 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000658 | 0.000658 | 0.000658 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003312 | | | 0.70 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3452.00 ave 3452 max 3452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13152.0 ave 13152 max 13152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13152 Ave neighs/atom = 91.333333 Neighbor list builds = 0 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.001 | 7.001 | 7.001 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -624.79295 0 -624.79295 15026.585 1631.4441 15 0 -624.81174 0 -624.81174 8266.1258 1639.0369 Loop time of 0.0111476 on 1 procs for 3 steps with 144 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 = -624.79295435513 -624.811377320231 -624.81173553879 Force two-norm initial, final = 11.396601 0.083630764 Force max component initial, final = 8.0585311 0.027988394 Final line search alpha, max atom move = 0.00089906978 2.5163520e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010453 | 0.010453 | 0.010453 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014649 | 0.00014649 | 0.00014649 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005486 | | | 4.92 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374.00 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13124.0 ave 13124 max 13124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13124 Ave neighs/atom = 91.138889 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 = 2 15 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) = 6.632 | 6.632 | 6.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -624.81174 0 -624.81174 8266.1258 Loop time of 1.653e-06 on 1 procs for 0 steps with 144 atoms 121.0% 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 | | 1.653e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374.00 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13124.0 ave 13124 max 13124 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 = 13124 Ave neighs/atom = 91.138889 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) = 6.632 | 6.632 | 6.632 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 -624.81174 -624.81174 6.9473076 58.818818 4.0110299 8266.1258 8266.1258 -10.425058 24819.228 -10.425058 2.2472379 115.86718 Loop time of 1.815e-06 on 1 procs for 0 steps with 144 atoms 165.3% 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 | | 1.815e-06 | | |100.00 Nlocal: 144.000 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3374.00 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13124.0 ave 13124 max 13124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26248.0 ave 26248 max 26248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26248 Ave neighs/atom = 182.27778 Neighbor list builds = 0 Dangerous builds = 0 144 -624.81173553879 eV 2.24723785232263 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00