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 -53.675965 0.0000000) to (26.837983 53.675965 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6272384 4.6272384 3.5239998 Created 464 atoms using lattice units in orthogonal box = (0.0000000 -53.675965 0.0000000) to (26.837983 53.675965 3.5239998) create_atoms CPU = 0.002 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6272384 4.6272384 3.5239998 Created 466 atoms using lattice units in orthogonal box = (0.0000000 -53.675965 0.0000000) to (26.837983 53.675965 3.5239998) create_atoms CPU = 0.002 seconds 466 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 = 7 25 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 4 atoms, new total = 926 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 = 7 25 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) = 7.716 | 7.716 | 7.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3303.8575 0 -3303.8575 152801.91 76 0 -4095.031 0 -4095.031 6665.7286 Loop time of 4.86905 on 1 procs for 76 steps with 926 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 = -3303.85749961503 -4095.02730100482 -4095.03097500648 Force two-norm initial, final = 1308.2735 0.23554193 Force max component initial, final = 305.74246 0.043957845 Final line search alpha, max atom move = 1.0000000 0.043957845 Iterations, force evaluations = 76 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7698 | 4.7698 | 4.7698 | 0.0 | 97.96 Neigh | 0.048967 | 0.048967 | 0.048967 | 0.0 | 1.01 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01881 | | | 0.39 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9832.00 ave 9832 max 9832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115076.0 ave 115076 max 115076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115076 Ave neighs/atom = 124.27214 Neighbor list builds = 4 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 : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.716 | 7.716 | 7.716 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -4095.031 0 -4095.031 6665.7286 10153.028 82 0 -4095.2149 0 -4095.2149 -194.49459 10190.727 Loop time of 0.336952 on 1 procs for 6 steps with 926 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4095.03097500648 -4095.21450475491 -4095.21486295855 Force two-norm initial, final = 88.060289 2.3355745 Force max component initial, final = 81.412418 1.7420148 Final line search alpha, max atom move = 0.00041143607 0.00071672772 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32969 | 0.32969 | 0.32969 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018626 | 0.0018626 | 0.0018626 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005395 | | | 1.60 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9820.00 ave 9820 max 9820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114966.0 ave 114966 max 114966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114966 Ave neighs/atom = 124.15335 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 = 7 25 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) = 7.347 | 7.347 | 7.347 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4095.2149 0 -4095.2149 -194.49459 Loop time of 6.284e-06 on 1 procs for 0 steps with 926 atoms 175.0% 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 | | 6.284e-06 | | |100.00 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9796.00 ave 9796 max 9796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114794.0 ave 114794 max 114794 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 = 114794 Ave neighs/atom = 123.96760 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) = 7.347 | 7.347 | 7.347 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 -4095.2149 -4095.2149 26.819831 107.88285 3.5220597 -194.49459 -194.49459 -88.683577 -221.07306 -273.72715 2.2185 391.30984 Loop time of 7.588e-06 on 1 procs for 0 steps with 926 atoms 289.9% 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 | | 7.588e-06 | | |100.00 Nlocal: 926.000 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9796.00 ave 9796 max 9796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114794.0 ave 114794 max 114794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229588.0 ave 229588 max 229588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229588 Ave neighs/atom = 247.93521 Neighbor list builds = 0 Dangerous builds = 0 926 -4095.21486295855 eV 2.21849995919779 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05