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 -65.363983 0.0000000) to (23.108412 65.363983 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9114542 6.0800427 4.9836883 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -65.363983 0.0000000) to (23.108412 65.363983 4.9836883) create_atoms CPU = 0.007 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9114542 6.0800427 4.9836883 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -65.363983 0.0000000) to (23.108412 65.363983 4.9836883) create_atoms CPU = 0.006 seconds 690 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 30 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 12 atoms, new total = 1368 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 30 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) = 7.938 | 7.938 | 7.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6034.4212 0 -6034.4212 7022.6691 71 0 -6062.8974 0 -6062.8974 -6690.5234 Loop time of 6.8053 on 1 procs for 71 steps with 1368 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 = -6034.42121831448 -6062.89163914286 -6062.89743916427 Force two-norm initial, final = 68.535431 0.27906034 Force max component initial, final = 21.846054 0.072379187 Final line search alpha, max atom move = 1.0000000 0.072379187 Iterations, force evaluations = 71 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7351 | 6.7351 | 6.7351 | 0.0 | 98.97 Neigh | 0.016487 | 0.016487 | 0.016487 | 0.0 | 0.24 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02252 | | | 0.33 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10872.0 ave 10872 max 10872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170514.0 ave 170514 max 170514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170514 Ave neighs/atom = 124.64474 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 : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.939 | 7.939 | 7.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -6062.8974 0 -6062.8974 -6690.5234 15055.302 73 0 -6062.9241 0 -6062.9241 -3793.977 15031.613 Loop time of 0.253739 on 1 procs for 2 steps with 1368 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 = -6062.89743916427 -6062.92409435816 -6062.92413140891 Force two-norm initial, final = 47.786207 0.28485061 Force max component initial, final = 34.856528 0.072634136 Final line search alpha, max atom move = 0.0011903324 8.6458763e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24949 | 0.24949 | 0.24949 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003093 | | | 1.22 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10971.0 ave 10971 max 10971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170336.0 ave 170336 max 170336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170336 Ave neighs/atom = 124.51462 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 30 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) = 7.571 | 7.571 | 7.571 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6062.9241 0 -6062.9241 -3793.977 Loop time of 6.314e-06 on 1 procs for 0 steps with 1368 atoms 174.2% 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 | | 6.314e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10971.0 ave 10971 max 10971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170382.0 ave 170382 max 170382 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 = 170382 Ave neighs/atom = 124.54825 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) = 7.571 | 7.571 | 7.571 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 -6062.9241 -6062.9241 23.091778 130.72797 4.979431 -3793.977 -3793.977 -5.1109783 -11380.828 4.0075841 2.3180416 357.14647 Loop time of 6.826e-06 on 1 procs for 0 steps with 1368 atoms 322.3% 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 | | 6.826e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10971.0 ave 10971 max 10971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170382.0 ave 170382 max 170382 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340764.0 ave 340764 max 340764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340764 Ave neighs/atom = 249.09649 Neighbor list builds = 0 Dangerous builds = 0 1368 -6062.92413140891 eV 2.31804159066435 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07