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 -45.129217 0.0000000) to (22.564608 45.129217 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9532067 4.9532067 3.5239998 Created 328 atoms using lattice units in orthogonal box = (0.0000000 -45.129217 0.0000000) to (22.564608 45.129217 3.5239998) create_atoms CPU = 0.002 seconds 328 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 -45.129217 0.0000000) to (22.564608 45.129217 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 0 atoms, new total = 658 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) = 7.210 | 7.210 | 7.210 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2545.2393 0 -2545.2393 183779.75 62 0 -2912.4818 0 -2912.4818 12647.064 Loop time of 3.1966 on 1 procs for 62 steps with 658 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 = -2545.23929197932 -2912.4793859972 -2912.48183081921 Force two-norm initial, final = 701.07065 0.18938823 Force max component initial, final = 174.16920 0.040652400 Final line search alpha, max atom move = 1.0000000 0.040652400 Iterations, force evaluations = 62 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1533 | 3.1533 | 3.1533 | 0.0 | 98.65 Neigh | 0.008979 | 0.008979 | 0.008979 | 0.0 | 0.28 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01264 | | | 0.40 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7736.00 ave 7736 max 7736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82690.0 ave 82690 max 82690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82690 Ave neighs/atom = 125.66869 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.210 | 7.210 | 7.210 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -2912.4818 0 -2912.4818 12647.064 7177.1407 70 0 -2912.8503 0 -2912.8503 -150.40608 7226.2899 Loop time of 0.300085 on 1 procs for 8 steps with 658 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 = -2912.48183081921 -2912.85008724581 -2912.85031695729 Force two-norm initial, final = 117.19585 1.7034009 Force max component initial, final = 104.60025 1.5214041 Final line search alpha, max atom move = 0.00050171735 0.00076331484 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29286 | 0.29286 | 0.29286 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017752 | 0.0017752 | 0.0017752 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005448 | | | 1.82 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7748.00 ave 7748 max 7748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82734.0 ave 82734 max 82734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82734 Ave neighs/atom = 125.73556 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) = 6.841 | 6.841 | 6.841 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2912.8503 0 -2912.8503 -150.40608 Loop time of 6.434e-06 on 1 procs for 0 steps with 658 atoms 171.0% 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 | | 6.434e-06 | | |100.00 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730.00 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82336.0 ave 82336 max 82336 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 = 82336 Ave neighs/atom = 125.13070 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) = 6.841 | 6.841 | 6.841 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 -2912.8503 -2912.8503 22.538204 90.864114 3.5286101 -150.40608 -150.40608 41.349441 -154.80835 -337.75934 2.2499174 147.18789 Loop time of 6.505e-06 on 1 procs for 0 steps with 658 atoms 292.1% 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 | | 6.505e-06 | | |100.00 Nlocal: 658.000 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7730.00 ave 7730 max 7730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82336.0 ave 82336 max 82336 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164672.0 ave 164672 max 164672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164672 Ave neighs/atom = 250.26140 Neighbor list builds = 0 Dangerous builds = 0 658 -2912.85031695729 eV 2.24991737880974 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04