LAMMPS (23 Jun 2022) 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 23 Jun 2022 # Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005 Created orthogonal box = (0 -40.572902 0) to (28.689374 40.572902 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5431907 6.4062478 5.3740122 Created 456 atoms using lattice units in orthogonal box = (0 -40.572902 0) to (28.689374 40.572902 5.3740122) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5431907 6.4062478 5.3740122 Created 458 atoms using lattice units in orthogonal box = (0 -40.572902 0) to (28.689374 40.572902 5.3740122) create_atoms CPU = 0.000 seconds 458 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 19 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 6 atoms, new total = 908 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:187) 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 19 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) = 7.289 | 7.289 | 7.289 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4502.5156 0 -4502.5156 156822.06 81 0 -5197.7827 0 -5197.7827 1288.6234 Loop time of 0.694229 on 1 procs for 81 steps with 908 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4502.51558195754 -5197.7783618551 -5197.78270814368 Force two-norm initial, final = 1295.4566 0.22925065 Force max component initial, final = 405.58763 0.046883204 Final line search alpha, max atom move = 1 0.046883204 Iterations, force evaluations = 81 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68227 | 0.68227 | 0.68227 | 0.0 | 98.28 Neigh | 0.006342 | 0.006342 | 0.006342 | 0.0 | 0.91 Comm | 0.0034862 | 0.0034862 | 0.0034862 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002134 | | | 0.31 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6673 ave 6673 max 6673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91476 ave 91476 max 91476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91476 Ave neighs/atom = 100.74449 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.289 | 7.289 | 7.289 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -5197.7827 0 -5197.7827 1288.6234 12510.821 83 0 -5197.7931 0 -5197.7931 -3.3103179 12517.211 Loop time of 0.024064 on 1 procs for 2 steps with 908 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5197.78270814368 -5197.79174093639 -5197.79312403555 Force two-norm initial, final = 27.185388 0.54625098 Force max component initial, final = 26.899543 0.38879847 Final line search alpha, max atom move = 0.00012806145 4.9790097e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023585 | 0.023585 | 0.023585 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011181 | 0.00011181 | 0.00011181 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003675 | | | 1.53 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6655 ave 6655 max 6655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91254 ave 91254 max 91254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91254 Ave neighs/atom = 100.5 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) 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 19 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) = 6.92 | 6.92 | 6.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5197.7931 0 -5197.7931 -3.3103179 Loop time of 4.5e-07 on 1 procs for 0 steps with 908 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6655 ave 6655 max 6655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91242 ave 91242 max 91242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91242 Ave neighs/atom = 100.48678 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.92 | 6.92 | 6.92 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 -5197.7931 -5197.7931 28.683574 81.20916 5.3736488 -3.3103179 -3.3103179 37.721469 2.1095946 -49.762017 2.5226076 810.88663 Loop time of 8.42e-07 on 1 procs for 0 steps with 908 atoms 237.5% 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 | | 8.42e-07 | | |100.00 Nlocal: 908 ave 908 max 908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6655 ave 6655 max 6655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91242 ave 91242 max 91242 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182484 ave 182484 max 182484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182484 Ave neighs/atom = 200.97357 Neighbor list builds = 0 Dangerous builds = 0 908 -5197.79312403555 eV 2.52260761597543 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00