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 -49.836883 0.0000000) to (24.918441 49.836883 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9869506 3.9869506 3.5239998 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -49.836883 0.0000000) to (24.918441 49.836883 3.5239998) create_atoms CPU = 0.002 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9869506 3.9869506 3.5239998 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.836883 0.0000000) to (24.918441 49.836883 3.5239998) create_atoms CPU = 0.001 seconds 402 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 = 6 23 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 = 796 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 = 6 23 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) = 7.673 | 7.673 | 7.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2936.8616 0 -2936.8616 131185.68 55 0 -3521.7647 0 -3521.7647 -901.48287 Loop time of 3.39282 on 1 procs for 55 steps with 796 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 = -2936.86160748805 -3521.76150572353 -3521.76474523224 Force two-norm initial, final = 1106.1896 0.19873817 Force max component initial, final = 367.57166 0.029729398 Final line search alpha, max atom move = 1.0000000 0.029729398 Iterations, force evaluations = 55 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3437 | 3.3437 | 3.3437 | 0.0 | 98.55 Neigh | 0.012028 | 0.012028 | 0.012028 | 0.0 | 0.35 Comm | 0.023756 | 0.023756 | 0.023756 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01338 | | | 0.39 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9621.00 ave 9621 max 9621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99620.0 ave 99620 max 99620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99620 Ave neighs/atom = 125.15075 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.675 | 7.675 | 7.675 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -3521.7647 0 -3521.7647 -901.48287 8752.6106 57 0 -3521.7721 0 -3521.7721 -3.1810788 8748.1643 Loop time of 0.168744 on 1 procs for 2 steps with 796 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 = -3521.76474523224 -3521.76876643077 -3521.7720635496 Force two-norm initial, final = 12.004586 0.26732590 Force max component initial, final = 10.991781 0.15191418 Final line search alpha, max atom move = 0.00012897604 1.9593290e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16503 | 0.16503 | 0.16503 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010072 | 0.0010072 | 0.0010072 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002709 | | | 1.61 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9609.00 ave 9609 max 9609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99368.0 ave 99368 max 99368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99368 Ave neighs/atom = 124.83417 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 = 6 23 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) = 7.306 | 7.306 | 7.306 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3521.7721 0 -3521.7721 -3.1810788 Loop time of 6.184e-06 on 1 procs for 0 steps with 796 atoms 177.9% 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 | | 6.184e-06 | | |100.00 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9609.00 ave 9609 max 9609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99366.0 ave 99366 max 99366 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 = 99366 Ave neighs/atom = 124.83166 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) = 7.306 | 7.306 | 7.306 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 -3521.7721 -3521.7721 24.914916 99.554545 3.5269265 -3.1810788 -3.1810788 -27.818281 9.0836949 9.1913496 2.308686 195.46896 Loop time of 7.136e-06 on 1 procs for 0 steps with 796 atoms 280.3% 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 | | 7.136e-06 | | |100.00 Nlocal: 796.000 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9609.00 ave 9609 max 9609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99366.0 ave 99366 max 99366 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198732.0 ave 198732 max 198732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198732 Ave neighs/atom = 249.66332 Neighbor list builds = 0 Dangerous builds = 0 796 -3521.7720635496 eV 2.30868602604052 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04