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 -44.853194 0.0000000) to (31.715998 44.853194 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8733329 6.0911745 4.9836883 Created 648 atoms using lattice units in orthogonal box = (0.0000000 -44.853194 0.0000000) to (31.715998 44.853194 4.9836883) create_atoms CPU = 0.002 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8733329 6.0911745 4.9836883 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -44.853194 0.0000000) to (31.715998 44.853194 4.9836883) 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 8 21 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 6 atoms, new total = 1292 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 = 8 21 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) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5170.7745 0 -5170.7745 100618.19 48 0 -5723.7898 0 -5723.7898 -820.56045 Loop time of 2.05556 on 1 procs for 48 steps with 1292 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5170.7745387536 -5723.78566784543 -5723.78982308819 Force two-norm initial, final = 976.70162 0.20927335 Force max component initial, final = 303.14432 0.027641043 Final line search alpha, max atom move = 1.0000000 0.027641043 Iterations, force evaluations = 48 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0197 | 2.0197 | 2.0197 | 0.0 | 98.26 Neigh | 0.01813 | 0.01813 | 0.01813 | 0.0 | 0.88 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007587 | | | 0.37 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10115.0 ave 10115 max 10115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161782.0 ave 161782 max 161782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161782 Ave neighs/atom = 125.21827 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -5723.7898 0 -5723.7898 -820.56045 14179.229 49 0 -5723.7939 0 -5723.7939 276.62584 14170.79 Loop time of 0.0706438 on 1 procs for 1 steps with 1292 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 = -5723.78982308818 -5723.78982308818 -5723.79385385129 Force two-norm initial, final = 17.152764 6.2868708 Force max component initial, final = 15.431027 5.8848661 Final line search alpha, max atom move = 6.4804499e-05 0.00038136580 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.069599 | 0.069599 | 0.069599 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002366 | 0.0002366 | 0.0002366 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008079 | | | 1.14 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10133.0 ave 10133 max 10133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161582.0 ave 161582 max 161582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161582 Ave neighs/atom = 125.06347 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 = 8 21 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) = 7.494 | 7.494 | 7.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5723.7939 0 -5723.7939 276.62584 Loop time of 2.123e-06 on 1 procs for 0 steps with 1292 atoms 188.4% 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 | | 2.123e-06 | | |100.00 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10133.0 ave 10133 max 10133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161624.0 ave 161624 max 161624 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 = 161624 Ave neighs/atom = 125.09598 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) = 7.494 | 7.494 | 7.494 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 -5723.7939 -5723.7939 31.716914 89.668568 4.982679 276.62584 276.62584 665.37337 -73.347979 237.85214 2.3105932 449.88111 Loop time of 2.632e-06 on 1 procs for 0 steps with 1292 atoms 266.0% 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 | | 2.632e-06 | | |100.00 Nlocal: 1292.00 ave 1292 max 1292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10133.0 ave 10133 max 10133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161624.0 ave 161624 max 161624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323248.0 ave 323248 max 323248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323248 Ave neighs/atom = 250.19195 Neighbor list builds = 0 Dangerous builds = 0 1292 -5723.79385385129 eV 2.31059320314144 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02