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 -63.405254 0.0000000) to (44.834285 63.405254 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0886066 5.8708569 4.9815872 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -63.405254 0.0000000) to (44.834285 63.405254 4.9815872) create_atoms CPU = 0.004 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0886066 5.8708569 4.9815872 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.405254 0.0000000) to (44.834285 63.405254 4.9815872) create_atoms CPU = 0.004 seconds 1298 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 = 11 31 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 0 atoms, new total = 2592 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 = 11 31 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) = 15.05 | 15.05 | 15.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10541.683 0 -10541.683 42761.481 441 0 -11182.658 0 -11182.658 -7155.4758 Loop time of 28.8909 on 1 procs for 441 steps with 2592 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10541.6825589572 -11182.6492462845 -11182.6584149448 Force two-norm initial, final = 498.63620 0.31931146 Force max component initial, final = 65.065984 0.028298807 Final line search alpha, max atom move = 0.76513939 0.021652532 Iterations, force evaluations = 441 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.526 | 28.526 | 28.526 | 0.0 | 98.74 Neigh | 0.12397 | 0.12397 | 0.12397 | 0.0 | 0.43 Comm | 0.13395 | 0.13395 | 0.13395 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1073 | | | 0.37 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14553.0 ave 14553 max 14553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 267858.0 ave 267858 max 267858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267858 Ave neighs/atom = 103.34028 Neighbor list builds = 9 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 : 441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 441 0 -11182.658 0 -11182.658 -7155.4758 28322.607 463 0 -11192.88 0 -11192.88 7.5804737 28247.261 Loop time of 0.865512 on 1 procs for 22 steps with 2592 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 = -11182.6584149448 -11192.8735683373 -11192.8800651988 Force two-norm initial, final = 748.52077 1.4873425 Force max component initial, final = 457.70520 0.22934717 Final line search alpha, max atom move = 6.2270420e-05 1.4281545e-05 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83384 | 0.83384 | 0.83384 | 0.0 | 96.34 Neigh | 0.012626 | 0.012626 | 0.012626 | 0.0 | 1.46 Comm | 0.0031807 | 0.0031807 | 0.0031807 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01586 | | | 1.83 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14594.0 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266772.0 ave 266772 max 266772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266772 Ave neighs/atom = 102.92130 Neighbor list builds = 1 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 = 12 31 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) = 13.93 | 13.93 | 13.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11192.88 0 -11192.88 7.5804737 Loop time of 2.124e-06 on 1 procs for 0 steps with 2592 atoms 188.3% 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 | | 2.124e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14645.0 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266358.0 ave 266358 max 266358 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 = 266358 Ave neighs/atom = 102.76157 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) = 13.93 | 13.93 | 13.93 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 -11192.88 -11192.88 45.800831 125.1939 4.9262882 7.5804737 7.5804737 4.0836656 12.84267 5.8150851 2.2690863 10160.477 Loop time of 2.408e-06 on 1 procs for 0 steps with 2592 atoms 249.2% 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 | | 2.408e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14645.0 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266358.0 ave 266358 max 266358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532716.0 ave 532716 max 532716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532716 Ave neighs/atom = 205.52315 Neighbor list builds = 0 Dangerous builds = 0 2592 -11192.8800651988 eV 2.26908630296242 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:30