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 -37.460631 0.0000000) to (37.460631 37.460631 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9726502 4.9726502 3.5239998 Created 452 atoms using lattice units in orthogonal box = (0.0000000 -37.460631 0.0000000) to (37.460631 37.460631 3.5239998) create_atoms CPU = 0.002 seconds 452 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 -37.460631 0.0000000) to (37.460631 37.460631 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 0 atoms, new total = 906 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) = 7.671 | 7.671 | 7.671 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3525.0281 0 -3525.0281 201786.28 69 0 -4011.2871 0 -4011.2871 10110.27 Loop time of 4.6444 on 1 procs for 69 steps with 906 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 = -3525.02808841649 -4011.28339659759 -4011.28712155024 Force two-norm initial, final = 715.16650 0.22402202 Force max component initial, final = 121.85553 0.051865911 Final line search alpha, max atom move = 1.0000000 0.051865911 Iterations, force evaluations = 69 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5762 | 4.5762 | 4.5762 | 0.0 | 98.53 Neigh | 0.025188 | 0.025188 | 0.025188 | 0.0 | 0.54 Comm | 0.026286 | 0.026286 | 0.026286 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01675 | | | 0.36 Nlocal: 906.000 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8958.00 ave 8958 max 8958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114972.0 ave 114972 max 114972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114972 Ave neighs/atom = 126.90066 Neighbor list builds = 2 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.671 | 7.671 | 7.671 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -4011.2871 0 -4011.2871 10110.27 9890.45 75 0 -4011.6174 0 -4011.6174 165.29211 9943.147 Loop time of 0.306816 on 1 procs for 6 steps with 906 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4011.28712155024 -4011.61688758368 -4011.61743446592 Force two-norm initial, final = 130.17190 2.1641494 Force max component initial, final = 115.25381 1.9181606 Final line search alpha, max atom move = 0.00030329153 0.00058176187 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30063 | 0.30063 | 0.30063 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004644 | | | 1.51 Nlocal: 906.000 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8970.00 ave 8970 max 8970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114550.0 ave 114550 max 114550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114550 Ave neighs/atom = 126.43488 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 18 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) = 7.303 | 7.303 | 7.303 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4011.6174 0 -4011.6174 165.29211 Loop time of 6.224e-06 on 1 procs for 0 steps with 906 atoms 176.7% 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 | | 6.224e-06 | | |100.00 Nlocal: 906.000 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8970.00 ave 8970 max 8970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113872.0 ave 113872 max 113872 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 = 113872 Ave neighs/atom = 125.68653 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) = 7.303 | 7.303 | 7.303 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 -4011.6174 -4011.6174 37.415829 75.303063 3.5290341 165.29211 165.29211 151.9291 310.65548 33.291753 2.2492848 135.26531 Loop time of 7.177e-06 on 1 procs for 0 steps with 906 atoms 264.7% 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 | | 7.177e-06 | | |100.00 Nlocal: 906.000 ave 906 max 906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8970.00 ave 8970 max 8970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113872.0 ave 113872 max 113872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227744.0 ave 227744 max 227744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227744 Ave neighs/atom = 251.37307 Neighbor list builds = 0 Dangerous builds = 0 906 -4011.61743446593 eV 2.24928477347553 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05