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 -71.698266 0) to (35.849133 71.698266 3.8000005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2363902 5.2363902 3.8000005 Created 712 atoms using lattice units in orthogonal box = (0 -71.698266 0) to (35.849133 71.698266 3.8000005) create_atoms CPU = 0.000 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2363902 5.2363902 3.8000005 Created 714 atoms using lattice units in orthogonal box = (0 -71.698266 0) to (35.849133 71.698266 3.8000005) create_atoms CPU = 0.000 seconds 714 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 = 9 33 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 6 atoms, new total = 1420 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 = 9 33 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) = 7.904 | 7.904 | 7.904 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7243.4404 0 -7243.4404 108674.51 109 0 -8140.1497 0 -8140.1497 3237.5885 Loop time of 1.46746 on 1 procs for 109 steps with 1420 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7243.44037809914 -8140.1435302367 -8140.1497111178 Force two-norm initial, final = 1602.5005 0.28285458 Force max component initial, final = 527.09101 0.050776478 Final line search alpha, max atom move = 1 0.050776478 Iterations, force evaluations = 109 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4447 | 1.4447 | 1.4447 | 0.0 | 98.45 Neigh | 0.0073954 | 0.0073954 | 0.0073954 | 0.0 | 0.50 Comm | 0.010159 | 0.010159 | 0.010159 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005234 | | | 0.36 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12860 ave 12860 max 12860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 142182 ave 142182 max 142182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142182 Ave neighs/atom = 100.12817 Neighbor list builds = 2 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 : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.904 | 7.904 | 7.904 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -8140.1497 0 -8140.1497 3237.5885 19534.439 112 0 -8140.2578 0 -8140.2578 207.62031 19557.26 Loop time of 0.0365446 on 1 procs for 3 steps with 1420 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 = -8140.1497111178 -8140.2569703897 -8140.25780492746 Force two-norm initial, final = 107.03676 5.7627221 Force max component initial, final = 105.09673 4.3549736 Final line search alpha, max atom move = 0.00010486784 0.00045669668 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035636 | 0.035636 | 0.035636 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002175 | 0.0002175 | 0.0002175 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006909 | | | 1.89 Nlocal: 1420 ave 1420 max 1420 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: 142040 ave 142040 max 142040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142040 Ave neighs/atom = 100.02817 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 = 9 33 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) = 7.536 | 7.536 | 7.536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8140.2578 0 -8140.2578 207.62031 Loop time of 4.1e-07 on 1 procs for 0 steps with 1420 atoms 243.9% 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 | | 4.1e-07 | | |100.00 Nlocal: 1420 ave 1420 max 1420 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: 141948 ave 141948 max 141948 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 = 141948 Ave neighs/atom = 99.96338 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) = 7.536 | 7.536 | 7.536 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 -8140.2578 -8140.2578 35.827895 143.68487 3.7990557 207.62031 207.62031 305.25309 357.48703 -39.879178 2.3958273 483.6061 Loop time of 7.21e-07 on 1 procs for 0 steps with 1420 atoms 277.4% 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: 1420 ave 1420 max 1420 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: 141948 ave 141948 max 141948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283896 ave 283896 max 283896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283896 Ave neighs/atom = 199.92676 Neighbor list builds = 0 Dangerous builds = 0 1420 -8140.25780492746 eV 2.3958272989319 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01