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 -46.229001 0) to (23.1145 46.229001 3.8000005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3730136 4.3730136 3.8000005 Created 296 atoms using lattice units in orthogonal box = (0 -46.229001 0) to (23.1145 46.229001 3.8000005) create_atoms CPU = 0.000 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3730136 4.3730136 3.8000005 Created 298 atoms using lattice units in orthogonal box = (0 -46.229001 0) to (23.1145 46.229001 3.8000005) create_atoms CPU = 0.000 seconds 298 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 2 atoms, new total = 592 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 = 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) = 7.169 | 7.169 | 7.169 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2471.1051 0 -2471.1051 266199.55 58 0 -3387.7624 0 -3387.7624 16524.267 Loop time of 0.30707 on 1 procs for 58 steps with 592 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 = -2471.10505932278 -3387.75997372728 -3387.76239054259 Force two-norm initial, final = 1663.5204 0.17928026 Force max component initial, final = 445.39962 0.027495105 Final line search alpha, max atom move = 1 0.027495105 Iterations, force evaluations = 58 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3022 | 0.3022 | 0.3022 | 0.0 | 98.41 Neigh | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.46 Comm | 0.0023873 | 0.0023873 | 0.0023873 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001074 | | | 0.35 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6854 ave 6854 max 6854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60108 ave 60108 max 60108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60108 Ave neighs/atom = 101.53378 Neighbor list builds = 1 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 : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.169 | 7.169 | 7.169 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -3387.7624 0 -3387.7624 16524.267 8121.059 66 0 -3388.2481 0 -3388.2481 -172.96556 8173.5015 Loop time of 0.0317073 on 1 procs for 8 steps with 592 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3387.76239054259 -3388.24746218093 -3388.24805435748 Force two-norm initial, final = 160.83715 1.619149 Force max component initial, final = 140.45068 1.0769206 Final line search alpha, max atom move = 0.00029316446 0.00031571485 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030703 | 0.030703 | 0.030703 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023157 | 0.00023157 | 0.00023157 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007725 | | | 2.44 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6878 ave 6878 max 6878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 100.66216 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 = 6 22 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) = 6.8 | 6.8 | 6.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3388.2481 0 -3388.2481 -172.96556 Loop time of 7.21e-07 on 1 procs for 0 steps with 592 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6860 ave 6860 max 6860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59392 ave 59392 max 59392 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 = 59392 Ave neighs/atom = 100.32432 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) = 6.8 | 6.8 | 6.8 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 -3388.2481 -3388.2481 23.106847 93.131216 3.7981506 -172.96556 -172.96556 -173.12633 -134.77426 -210.9961 2.3936585 313.40233 Loop time of 4.51e-07 on 1 procs for 0 steps with 592 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6860 ave 6860 max 6860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118784 ave 118784 max 118784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118784 Ave neighs/atom = 200.64865 Neighbor list builds = 0 Dangerous builds = 0 592 -3388.24805435748 eV 2.39365849670415 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00