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_XuWangQian_2022_NiRh__SM_306597220004_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.5239998 3.5239998 3.5239998 Created orthogonal box = (0.0000000 -56.822789 0.0000000) to (28.411394 56.822789 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9338854 3.9338854 3.5239998 Created 520 atoms using lattice units in orthogonal box = (0.0000000 -56.822789 0.0000000) to (28.411394 56.822789 3.5239998) create_atoms CPU = 0.004 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9338854 3.9338854 3.5239998 Created 522 atoms using lattice units in orthogonal box = (0.0000000 -56.822789 0.0000000) to (28.411394 56.822789 3.5239998) create_atoms CPU = 0.002 seconds 522 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 7 26 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 6 atoms, new total = 1036 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_306597220004_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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 7 26 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) = 7.767 | 7.767 | 7.767 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3666.2527 0 -3666.2527 136934.1 64 0 -4586.1925 0 -4586.1925 -226.11939 Loop time of 5.08412 on 1 procs for 64 steps with 1036 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3666.25269119942 -4586.18909767698 -4586.19252836547 Force two-norm initial, final = 1467.4087 0.21354501 Force max component initial, final = 470.35228 0.042775671 Final line search alpha, max atom move = 1.0000000 0.042775671 Iterations, force evaluations = 64 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0198 | 5.0198 | 5.0198 | 0.0 | 98.74 Neigh | 0.015118 | 0.015118 | 0.015118 | 0.0 | 0.30 Comm | 0.031454 | 0.031454 | 0.031454 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01773 | | | 0.35 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11590.0 ave 11590 max 11590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129528.0 ave 129528 max 129528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129528 Ave neighs/atom = 125.02703 Neighbor list builds = 1 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.769 | 7.769 | 7.769 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -4586.1925 0 -4586.1925 -226.11939 11378.394 66 0 -4586.199 0 -4586.199 -2.763487 11376.827 Loop time of 0.257108 on 1 procs for 2 steps with 1036 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 = -4586.19252836547 -4586.19785223426 -4586.19898492628 Force two-norm initial, final = 10.253301 0.25681490 Force max component initial, final = 8.6875908 0.10979561 Final line search alpha, max atom move = 0.00010294463 1.1302869e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25094 | 0.25094 | 0.25094 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004675 | | | 1.82 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11585.0 ave 11585 max 11585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129440.0 ave 129440 max 129440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129440 Ave neighs/atom = 124.94208 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 7 26 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) = 7.401 | 7.401 | 7.401 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4586.199 0 -4586.199 -2.763487 Loop time of 8.26e-06 on 1 procs for 0 steps with 1036 atoms 0.0% 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 | | 8.26e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11585.0 ave 11585 max 11585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129476.0 ave 129476 max 129476 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 = 129476 Ave neighs/atom = 124.97683 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) = 7.401 | 7.401 | 7.401 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 -4586.199 -4586.199 28.410807 113.53573 3.5269965 -2.763487 -2.763487 -15.461984 4.0603054 3.1112176 2.3101096 196.99835 Loop time of 6.596e-06 on 1 procs for 0 steps with 1036 atoms 288.1% 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 | | 6.596e-06 | | |100.00 Nlocal: 1036.00 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11585.0 ave 11585 max 11585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129476.0 ave 129476 max 129476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 258952.0 ave 258952 max 258952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258952 Ave neighs/atom = 249.95367 Neighbor list builds = 0 Dangerous builds = 0 1036 -4586.19898492628 eV 2.31010962220308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06