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 -36.240023 0.0000000) to (18.118597 36.240023 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9772530 3.9772530 2.8296494 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -36.240023 0.0000000) to (18.118597 36.240023 2.8296494) create_atoms CPU = 0.002 seconds 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9772530 3.9772530 2.8296494 Created 165 atoms using lattice units in orthogonal box = (0.0000000 -36.240023 0.0000000) to (18.118597 36.240023 2.8296494) create_atoms CPU = 0.001 seconds 165 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 = 5 18 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 = 326 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 = 5 18 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) = 7.034 | 7.034 | 7.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1394.0433 0 -1394.0433 25433.948 34 0 -1418.7718 0 -1418.7718 -7345.6615 Loop time of 0.514323 on 1 procs for 34 steps with 326 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1394.04326110433 -1418.77048812212 -1418.77178290826 Force two-norm initial, final = 75.842547 0.12346979 Force max component initial, final = 29.069243 0.031321620 Final line search alpha, max atom move = 1.0000000 0.031321620 Iterations, force evaluations = 34 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5035 | 0.5035 | 0.5035 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065734 | 0.0065734 | 0.0065734 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004249 | | | 0.83 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29560.0 ave 29560 max 29560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29560 Ave neighs/atom = 90.674847 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -1418.7718 0 -1418.7718 -7345.6615 3715.9996 38 0 -1418.8129 0 -1418.8129 -624.10696 3701.1302 Loop time of 0.0614161 on 1 procs for 4 steps with 326 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1418.77178290826 -1418.81230548697 -1418.81293243349 Force two-norm initial, final = 26.118761 0.16181071 Force max component initial, final = 22.069010 0.029867211 Final line search alpha, max atom move = 0.00046838456 1.3989341e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058646 | 0.058646 | 0.058646 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071498 | 0.00071498 | 0.00071498 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002055 | | | 3.35 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4932.00 ave 4932 max 4932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29665.0 ave 29665 max 29665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29665 Ave neighs/atom = 90.996933 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 = 5 18 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) = 6.665 | 6.665 | 6.665 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1418.8129 0 -1418.8129 -624.10696 Loop time of 6.585e-06 on 1 procs for 0 steps with 326 atoms 151.9% 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 | | 6.585e-06 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4951.00 ave 4951 max 4951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29732.0 ave 29732 max 29732 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 = 29732 Ave neighs/atom = 91.202454 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) = 6.665 | 6.665 | 6.665 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 -1418.8129 -1418.8129 18.103403 72.480047 2.8206921 -624.10696 -624.10696 -6.4608618 -1863.589 -2.2710394 2.2465322 120.15939 Loop time of 7.197e-06 on 1 procs for 0 steps with 326 atoms 277.9% 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 | | 7.197e-06 | | |100.00 Nlocal: 326.000 ave 326 max 326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4951.00 ave 4951 max 4951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29732.0 ave 29732 max 29732 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59464.0 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 182.40491 Neighbor list builds = 0 Dangerous builds = 0 326 -1418.81293243349 eV 2.24653221203458 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00