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 -56.234872 0) to (45.91558 56.234872 9.3080622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.660825 5.392385 6.2053748 Created 1750 atoms using lattice units in orthogonal box = (0 -56.234872 0) to (45.91558 56.234872 9.3080622) create_atoms CPU = 0.001 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.660825 5.392385 6.2053748 Created 1758 atoms using lattice units in orthogonal box = (0 -56.234872 0) to (45.91558 56.234872 9.3080622) create_atoms CPU = 0.001 seconds 1758 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 = 11 26 3 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 4 atoms, new total = 3504 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 = 11 26 3 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) = 9.286 | 9.286 | 9.286 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15804.244 0 -15804.244 210490.13 105 0 -20065.248 0 -20065.248 14617.547 Loop time of 3.57593 on 1 procs for 105 steps with 3504 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15804.2441753124 -20065.22906873 -20065.2477587891 Force two-norm initial, final = 3535.8946 0.50056451 Force max component initial, final = 493.43831 0.075101139 Final line search alpha, max atom move = 1 0.075101139 Iterations, force evaluations = 105 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5298 | 3.5298 | 3.5298 | 0.0 | 98.71 Neigh | 0.025747 | 0.025747 | 0.025747 | 0.0 | 0.72 Comm | 0.010039 | 0.010039 | 0.010039 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01036 | | | 0.29 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12575 ave 12575 max 12575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 352951 ave 352951 max 352951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352951 Ave neighs/atom = 100.72803 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 : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.309 | 9.309 | 9.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -20065.248 0 -20065.248 14617.547 48067.89 112 0 -20067.837 0 -20067.837 6.8523087 48336.751 Loop time of 0.162783 on 1 procs for 7 steps with 3504 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 = -20065.2477587891 -20067.8256199464 -20067.8369501618 Force two-norm initial, final = 908.51311 2.7525417 Force max component initial, final = 845.4424 2.2152443 Final line search alpha, max atom move = 2.8951894e-05 6.4135519e-05 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16047 | 0.16047 | 0.16047 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038632 | 0.00038632 | 0.00038632 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001923 | | | 1.18 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12854 ave 12854 max 12854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 351037 ave 351037 max 351037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351037 Ave neighs/atom = 100.18179 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 = 11 26 3 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) = 8.94 | 8.94 | 8.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20067.837 0 -20067.837 6.8523087 Loop time of 5.61e-07 on 1 procs for 0 steps with 3504 atoms 356.5% 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 | | 5.61e-07 | | |100.00 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12818 ave 12818 max 12818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350489 ave 350489 max 350489 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 = 350489 Ave neighs/atom = 100.0254 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) = 8.94 | 8.94 | 8.94 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 -20067.837 -20067.837 45.885014 113.19011 9.3067512 6.8523087 6.8523087 -35.101244 -17.758277 73.416447 2.3963191 1759.5668 Loop time of 1.112e-06 on 1 procs for 0 steps with 3504 atoms 269.8% 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 | | 1.112e-06 | | |100.00 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12818 ave 12818 max 12818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 350489 ave 350489 max 350489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 700978 ave 700978 max 700978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 700978 Ave neighs/atom = 200.0508 Neighbor list builds = 0 Dangerous builds = 0 3504 -20067.8369501618 eV 2.39631909674767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03