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 -50.936519 0.0000000) to (36.015557 50.936519 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8910016 4.7160824 4.0017286 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -50.936519 0.0000000) to (36.015557 50.936519 4.0017286) create_atoms CPU = 0.002 seconds 650 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8910016 4.7160824 4.0017286 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -50.936519 0.0000000) to (36.015557 50.936519 4.0017286) create_atoms CPU = 0.002 seconds 650 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 = 9 25 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 = 1296 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 = 9 25 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) = 7.811 | 7.811 | 7.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5542.2906 0 -5542.2906 24984.451 78 0 -5652.0366 0 -5652.0366 1820.5357 Loop time of 2.40251 on 1 procs for 78 steps with 1296 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 = -5542.29061850212 -5652.03235671889 -5652.03661079499 Force two-norm initial, final = 158.86460 0.21043310 Force max component initial, final = 27.296416 0.026881380 Final line search alpha, max atom move = 1.0000000 0.026881380 Iterations, force evaluations = 78 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3606 | 2.3606 | 2.3606 | 0.0 | 98.26 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 0.63 Comm | 0.015737 | 0.015737 | 0.015737 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01099 | | | 0.46 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10727.0 ave 10727 max 10727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117810.0 ave 117810 max 117810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117810 Ave neighs/atom = 90.902778 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -5652.0366 0 -5652.0366 1820.5357 14682.399 79 0 -5652.0393 0 -5652.0393 913.30402 14690.529 Loop time of 0.0528522 on 1 procs for 1 steps with 1296 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 = -5652.03661079501 -5652.03661079501 -5652.03931665664 Force two-norm initial, final = 13.994264 0.51299280 Force max component initial, final = 10.643334 0.40235083 Final line search alpha, max atom move = 9.3955523e-05 3.7803083e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051622 | 0.051622 | 0.051622 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026286 | 0.00026286 | 0.00026286 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009677 | | | 1.83 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10755.0 ave 10755 max 10755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117714.0 ave 117714 max 117714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117714 Ave neighs/atom = 90.828704 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 = 9 25 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) = 7.450 | 7.450 | 7.450 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5652.0393 0 -5652.0393 913.30402 Loop time of 2.314e-06 on 1 procs for 0 steps with 1296 atoms 129.6% 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 | | 2.314e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10755.0 ave 10755 max 10755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117704.0 ave 117704 max 117704 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 = 117704 Ave neighs/atom = 90.820988 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) = 7.450 | 7.450 | 7.450 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 -5652.0393 -5652.0393 36.026315 101.87304 4.0027487 913.30402 913.30402 -43.89424 2757.8401 25.966203 2.2206973 532.20719 Loop time of 2.734e-06 on 1 procs for 0 steps with 1296 atoms 256.0% 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 | | 2.734e-06 | | |100.00 Nlocal: 1296.00 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10755.0 ave 10755 max 10755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117704.0 ave 117704 max 117704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235408.0 ave 235408 max 235408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235408 Ave neighs/atom = 181.64198 Neighbor list builds = 0 Dangerous builds = 0 1296 -5652.03931665664 eV 2.220697291478 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02