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 -45.132741 0.0000000) to (22.564608 45.132741 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9532067 4.9532067 3.5239998 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -45.132741 0.0000000) to (22.564608 45.132741 3.5239998) create_atoms CPU = 0.002 seconds 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9532067 4.9532067 3.5239998 Created 330 atoms using lattice units in orthogonal box = (0.0000000 -45.132741 0.0000000) to (22.564608 45.132741 3.5239998) create_atoms CPU = 0.001 seconds 330 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 21 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 = 654 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 21 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) = 7.219 | 7.219 | 7.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2844.3352 0 -2844.3352 43670.014 74 0 -2895.0842 0 -2895.0842 1249.9015 Loop time of 3.46476 on 1 procs for 74 steps with 654 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 = -2844.33515612426 -2895.08155903245 -2895.08416470438 Force two-norm initial, final = 59.013638 0.20464733 Force max component initial, final = 20.646755 0.062346786 Final line search alpha, max atom move = 1.0000000 0.062346786 Iterations, force evaluations = 74 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4069 | 3.4069 | 3.4069 | 0.0 | 98.33 Neigh | 0.018856 | 0.018856 | 0.018856 | 0.0 | 0.54 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01463 | | | 0.42 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8412.00 ave 8412 max 8412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82100.0 ave 82100 max 82100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82100 Ave neighs/atom = 125.53517 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.219 | 7.219 | 7.219 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -2895.0842 0 -2895.0842 1249.9015 7177.7011 76 0 -2895.0948 0 -2895.0948 636.21214 7179.9367 Loop time of 0.108806 on 1 procs for 2 steps with 654 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 = -2895.08416470438 -2895.09392424161 -2895.09477905086 Force two-norm initial, final = 11.513124 0.92689967 Force max component initial, final = 8.7355365 0.76843051 Final line search alpha, max atom move = 0.00035233175 0.00027074246 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10631 | 0.10631 | 0.10631 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070003 | 0.00070003 | 0.00070003 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001792 | | | 1.65 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368.00 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81834.0 ave 81834 max 81834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81834 Ave neighs/atom = 125.12844 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 21 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) = 6.850 | 6.850 | 6.850 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2895.0948 0 -2895.0948 636.21214 Loop time of 6.224e-06 on 1 procs for 0 steps with 654 atoms 176.7% 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 | | 6.224e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368.00 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81832.0 ave 81832 max 81832 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 = 81832 Ave neighs/atom = 125.12538 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) = 6.850 | 6.850 | 6.850 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 -2895.0948 -2895.0948 22.539245 90.265481 3.5290642 636.21214 636.21214 -171.2797 2186.2562 -106.34003 2.2504321 147.61963 Loop time of 6.916e-06 on 1 procs for 0 steps with 654 atoms 274.7% 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 | | 6.916e-06 | | |100.00 Nlocal: 654.000 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8368.00 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81832.0 ave 81832 max 81832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163664.0 ave 163664 max 163664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163664 Ave neighs/atom = 250.25076 Neighbor list builds = 0 Dangerous builds = 0 654 -2895.09477905086 eV 2.25043214034741 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04