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 -70.655976 0.0000000) to (40.793247 70.655976 6.1037466) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4796898 5.6243563 6.1037466 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -70.655976 0.0000000) to (40.793247 70.655976 6.1037466) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4796898 5.6243563 6.1037466 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -70.655976 0.0000000) to (40.793247 70.655976 6.1037466) create_atoms CPU = 0.003 seconds 1610 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 = 10 32 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 2 atoms, new total = 3216 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 = 10 32 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) = 16.13 | 16.13 | 16.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12540.522 0 -12540.522 113546.95 93 0 -14239.159 0 -14239.159 6803.745 Loop time of 11.057 on 1 procs for 93 steps with 3216 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 = -12540.5215067542 -14239.1456935327 -14239.1592068722 Force two-norm initial, final = 1773.7168 0.44467502 Force max component initial, final = 357.58703 0.088326098 Final line search alpha, max atom move = 0.90393065 0.079840667 Iterations, force evaluations = 93 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 98.90 Neigh | 0.036782 | 0.036782 | 0.036782 | 0.0 | 0.33 Comm | 0.047468 | 0.047468 | 0.047468 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0374 | | | 0.34 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17496.0 ave 17496 max 17496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400532.0 ave 400532 max 400532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400532 Ave neighs/atom = 124.54353 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.13 | 16.13 | 16.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -14239.159 0 -14239.159 6803.745 35185.495 98 0 -14239.738 0 -14239.738 -75.591164 35315.394 Loop time of 0.469974 on 1 procs for 5 steps with 3216 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 = -14239.1592068722 -14239.7375373764 -14239.7379623213 Force two-norm initial, final = 314.86004 3.2809442 Force max component initial, final = 288.32677 2.7539153 Final line search alpha, max atom move = 0.00017835507 0.00049117476 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46327 | 0.46327 | 0.46327 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005549 | | | 1.18 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17508.0 ave 17508 max 17508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 399738.0 ave 399738 max 399738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399738 Ave neighs/atom = 124.29664 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 = 10 33 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) = 15.01 | 15.01 | 15.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14239.738 0 -14239.738 -75.591164 Loop time of 1.949e-06 on 1 procs for 0 steps with 3216 atoms 205.2% 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 | | 1.949e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17492.0 ave 17492 max 17492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 399424.0 ave 399424 max 399424 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 = 399424 Ave neighs/atom = 124.19900 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) = 15.01 | 15.01 | 15.01 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 -14239.738 -14239.738 40.808646 141.87711 6.0995745 -75.591164 -75.591164 -124.98584 -70.35942 -31.428236 2.2415143 1052.949 Loop time of 2.205e-06 on 1 procs for 0 steps with 3216 atoms 226.8% 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 | | 2.205e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17492.0 ave 17492 max 17492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 399424.0 ave 399424 max 399424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798848.0 ave 798848 max 798848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798848 Ave neighs/atom = 248.39801 Neighbor list builds = 0 Dangerous builds = 0 3216 -14239.7379623213 eV 2.24151425493902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12