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 -60.629184 0.0000000) to (30.314592 60.629184 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9158798 4.9158798 3.5239998 Created 591 atoms using lattice units in orthogonal box = (0.0000000 -60.629184 0.0000000) to (30.314592 60.629184 3.5239998) create_atoms CPU = 0.003 seconds 591 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9158798 4.9158798 3.5239998 Created 593 atoms using lattice units in orthogonal box = (0.0000000 -60.629184 0.0000000) to (30.314592 60.629184 3.5239998) create_atoms CPU = 0.002 seconds 593 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 28 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 0 atoms, new total = 1184 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 28 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) = 7.816 | 7.816 | 7.816 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4309.6414 0 -4309.6414 152313.79 67 0 -5242.7806 0 -5242.7806 6580.4894 Loop time of 5.58452 on 1 procs for 67 steps with 1184 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 = -4309.64141559663 -5242.77611599613 -5242.78058768176 Force two-norm initial, final = 1383.2308 0.25340972 Force max component initial, final = 365.75477 0.044516597 Final line search alpha, max atom move = 1.0000000 0.044516597 Iterations, force evaluations = 67 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5007 | 5.5007 | 5.5007 | 0.0 | 98.50 Neigh | 0.032846 | 0.032846 | 0.032846 | 0.0 | 0.59 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01948 | | | 0.35 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11668.0 ave 11668 max 11668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147669.0 ave 147669 max 147669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147669 Ave neighs/atom = 124.72044 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.816 | 7.816 | 7.816 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -5242.7806 0 -5242.7806 6580.4894 12953.864 72 0 -5242.9769 0 -5242.9769 -46.733909 13000.02 Loop time of 0.379996 on 1 procs for 5 steps with 1184 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 = -5242.78058768177 -5242.97656316324 -5242.97689815813 Force two-norm initial, final = 112.05283 1.7100741 Force max component initial, final = 100.55304 1.5873463 Final line search alpha, max atom move = 0.00021323431 0.00033847669 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37234 | 0.37234 | 0.37234 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019804 | 0.0019804 | 0.0019804 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005674 | | | 1.49 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11692.0 ave 11692 max 11692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147638.0 ave 147638 max 147638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147638 Ave neighs/atom = 124.69426 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 28 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) = 7.447 | 7.447 | 7.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5242.9769 0 -5242.9769 -46.733909 Loop time of 6.184e-06 on 1 procs for 0 steps with 1184 atoms 194.0% 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 | | 6.184e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11710.0 ave 11710 max 11710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147405.0 ave 147405 max 147405 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 = 147405 Ave neighs/atom = 124.49747 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) = 7.447 | 7.447 | 7.447 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 -5242.9769 -5242.9769 30.288095 121.70362 3.5267002 -46.733909 -46.733909 68.098559 -12.519215 -195.78107 2.2513371 294.44756 Loop time of 6.906e-06 on 1 procs for 0 steps with 1184 atoms 275.1% 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 | | 6.906e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11710.0 ave 11710 max 11710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147405.0 ave 147405 max 147405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294810.0 ave 294810 max 294810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294810 Ave neighs/atom = 248.99493 Neighbor list builds = 0 Dangerous builds = 0 1184 -5242.97689815813 eV 2.25133714615796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06