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 -37.464155 0.0000000) to (37.460631 37.464155 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9726502 4.9726502 3.5239998 Created 454 atoms using lattice units in orthogonal box = (0.0000000 -37.464155 0.0000000) to (37.460631 37.464155 3.5239998) create_atoms CPU = 0.002 seconds 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9726502 4.9726502 3.5239998 Created 454 atoms using lattice units in orthogonal box = (0.0000000 -37.464155 0.0000000) to (37.460631 37.464155 3.5239998) create_atoms CPU = 0.002 seconds 454 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 17 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 8 atoms, new total = 900 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 = 9 17 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) = 7.684 | 7.684 | 7.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3919.0823 0 -3919.0823 39258.022 63 0 -3985.0223 0 -3985.0223 -2227.5325 Loop time of 4.6886 on 1 procs for 63 steps with 900 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3919.08231966132 -3985.01870565705 -3985.022316025 Force two-norm initial, final = 76.289364 0.18545690 Force max component initial, final = 22.084338 0.024201775 Final line search alpha, max atom move = 1.0000000 0.024201775 Iterations, force evaluations = 63 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6342 | 4.6342 | 4.6342 | 0.0 | 98.84 Neigh | 0.013258 | 0.013258 | 0.013258 | 0.0 | 0.28 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01551 | | | 0.33 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9734.00 ave 9734 max 9734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113578.0 ave 113578 max 113578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113578 Ave neighs/atom = 126.19778 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.686 | 7.686 | 7.686 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -3985.0223 0 -3985.0223 -2227.5325 9891.3804 65 0 -3985.0329 0 -3985.0329 -1024.8292 9884.7758 Loop time of 0.185561 on 1 procs for 2 steps with 900 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3985.022316025 -3985.0305077798 -3985.03289864226 Force two-norm initial, final = 19.226415 0.19339347 Force max component initial, final = 19.039872 0.023517111 Final line search alpha, max atom move = 0.00015016483 3.5314431e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18186 | 0.18186 | 0.18186 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096954 | 0.00096954 | 0.00096954 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002735 | | | 1.47 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712.00 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112908.0 ave 112908 max 112908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112908 Ave neighs/atom = 125.45333 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 = 9 17 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) = 7.317 | 7.317 | 7.317 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3985.0329 0 -3985.0329 -1024.8292 Loop time of 6.325e-06 on 1 procs for 0 steps with 900 atoms 205.5% 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 | | 6.325e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712.00 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112966.0 ave 112966 max 112966 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 = 112966 Ave neighs/atom = 125.51778 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) = 7.317 | 7.317 | 7.317 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 -3985.0329 -3985.0329 37.416387 74.928311 3.5258111 -1024.8292 -1024.8292 3.7839196 -3080.2365 1.9648513 2.2566256 136.34207 Loop time of 6.936e-06 on 1 procs for 0 steps with 900 atoms 273.9% 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 | | 6.936e-06 | | |100.00 Nlocal: 900.000 ave 900 max 900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9712.00 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112966.0 ave 112966 max 112966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225932.0 ave 225932 max 225932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225932 Ave neighs/atom = 251.03556 Neighbor list builds = 0 Dangerous builds = 0 900 -3985.03289864226 eV 2.25662562203512 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05