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 -43.571093 0.0000000) to (14.523698 43.571093 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2716758 4.2716758 3.5225141 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -43.571093 0.0000000) to (14.523698 43.571093 3.5225141) create_atoms CPU = 0.001 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2716758 4.2716758 3.5225141 Created 206 atoms using lattice units in orthogonal box = (0.0000000 -43.571093 0.0000000) to (14.523698 43.571093 3.5225141) create_atoms CPU = 0.000 seconds 206 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 = 4 22 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 = 410 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 = 4 22 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) = 7.107 | 7.107 | 7.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1587.0408 0 -1587.0408 98966.206 39 0 -1748.8232 0 -1748.8232 8769.1962 Loop time of 0.390016 on 1 procs for 39 steps with 410 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 = -1587.04080575639 -1748.82181297978 -1748.82315727013 Force two-norm initial, final = 314.55366 0.12135579 Force max component initial, final = 88.561977 0.029160074 Final line search alpha, max atom move = 1.0000000 0.029160074 Iterations, force evaluations = 39 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38456 | 0.38456 | 0.38456 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034791 | 0.0034791 | 0.0034791 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001979 | | | 0.51 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5348.00 ave 5348 max 5348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41430.0 ave 41430 max 41430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41430 Ave neighs/atom = 101.04878 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.107 | 7.107 | 7.107 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -1748.8232 0 -1748.8232 8769.1962 4458.1882 54 0 -1749.1308 0 -1749.1308 124.73456 4484.1352 Loop time of 0.100749 on 1 procs for 15 steps with 410 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 = -1748.82315727013 -1749.13016385662 -1749.13080930343 Force two-norm initial, final = 48.513248 1.1918659 Force max component initial, final = 43.785068 0.79072065 Final line search alpha, max atom move = 0.0012215536 0.00096590765 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09654 | 0.09654 | 0.09654 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080646 | 0.00080646 | 0.00080646 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003402 | | | 3.38 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5299.00 ave 5299 max 5299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41574.0 ave 41574 max 41574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41574 Ave neighs/atom = 101.40000 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 = 4 22 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) = 6.738 | 6.738 | 6.738 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1749.1308 0 -1749.1308 124.73456 Loop time of 2.139e-06 on 1 procs for 0 steps with 410 atoms 140.3% 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 | | 2.139e-06 | | |100.00 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310.00 ave 5310 max 5310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41506.0 ave 41506 max 41506 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 = 41506 Ave neighs/atom = 101.23415 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) = 6.738 | 6.738 | 6.738 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 -1749.1308 -1749.1308 14.467172 86.737718 3.5734446 124.73456 124.73456 281.42403 178.75897 -85.979316 2.183935 206.28342 Loop time of 1.974e-06 on 1 procs for 0 steps with 410 atoms 152.0% 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 | | 1.974e-06 | | |100.00 Nlocal: 410.000 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5310.00 ave 5310 max 5310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41506.0 ave 41506 max 41506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83012.0 ave 83012 max 83012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83012 Ave neighs/atom = 202.46829 Neighbor list builds = 0 Dangerous builds = 0 410 -1749.13080930343 eV 2.1839350447161 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01