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 -63.435520 0.0000000) to (44.853194 63.435520 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0911745 5.8733329 4.9836883 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.435520 0.0000000) to (44.853194 63.435520 4.9836883) create_atoms CPU = 0.010 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0911745 5.8733329 4.9836883 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -63.435520 0.0000000) to (44.853194 63.435520 4.9836883) create_atoms CPU = 0.009 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 = 8.8454711 ghost atom cutoff = 8.8454711 binsize = 4.4227355, bins = 11 29 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 16 atoms, new total = 2580 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 = 11 29 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) = 15.47 | 15.47 | 15.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11329.491 0 -11329.491 19631.422 76 0 -11427.315 0 -11427.315 -3168.6388 Loop time of 14.5422 on 1 procs for 76 steps with 2580 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 = -11329.4912015991 -11427.3041586357 -11427.3148445337 Force two-norm initial, final = 172.68782 0.36688405 Force max component initial, final = 46.675556 0.075014298 Final line search alpha, max atom move = 1.0000000 0.075014298 Iterations, force evaluations = 76 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.419 | 14.419 | 14.419 | 0.0 | 99.15 Neigh | 0.032863 | 0.032863 | 0.032863 | 0.0 | 0.23 Comm | 0.051782 | 0.051782 | 0.051782 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0383 | | | 0.26 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15888.0 ave 15888 max 15888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321314.0 ave 321314 max 321314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321314 Ave neighs/atom = 124.54031 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.47 | 15.47 | 15.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -11427.315 0 -11427.315 -3168.6388 28360.034 77 0 -11427.326 0 -11427.326 -1869.9891 28340.106 Loop time of 0.299671 on 1 procs for 1 steps with 2580 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11427.3148445337 -11427.3148445337 -11427.3257981859 Force two-norm initial, final = 39.387715 8.7032473 Force max component initial, final = 37.325369 8.2163837 Final line search alpha, max atom move = 2.6791430e-05 0.00022012867 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29595 | 0.29595 | 0.29595 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098075 | 0.00098075 | 0.00098075 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00274 | | | 0.91 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15843.0 ave 15843 max 15843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321380.0 ave 321380 max 321380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321380 Ave neighs/atom = 124.56589 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 = 11 29 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) = 14.35 | 14.35 | 14.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11427.326 0 -11427.326 -1869.9891 Loop time of 6.354e-06 on 1 procs for 0 steps with 2580 atoms 173.1% 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 | | 6.354e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15843.0 ave 15843 max 15843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321416.0 ave 321416 max 321416 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 = 321416 Ave neighs/atom = 124.57984 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) = 14.35 | 14.35 | 14.35 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 -11427.326 -11427.326 44.845252 126.87104 4.9810683 -1869.9891 -1869.9891 464.4219 -5913.5572 -160.83192 2.3328094 1241.7887 Loop time of 6.875e-06 on 1 procs for 0 steps with 2580 atoms 320.0% 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 | | 6.875e-06 | | |100.00 Nlocal: 2580.00 ave 2580 max 2580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15843.0 ave 15843 max 15843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321416.0 ave 321416 max 321416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 642832.0 ave 642832 max 642832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 642832 Ave neighs/atom = 249.15969 Neighbor list builds = 0 Dangerous builds = 0 2580 -11427.3257981859 eV 2.33280943132484 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16