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 -57.378749 0) to (40.572902 57.378749 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4062478 5.5365459 5.3740122 Created 912 atoms using lattice units in orthogonal box = (0 -57.378749 0) to (40.572902 57.378749 5.3740122) create_atoms CPU = 0.001 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4062478 5.5365459 5.3740122 Created 916 atoms using lattice units in orthogonal box = (0 -57.378749 0) to (40.572902 57.378749 5.3740122) create_atoms CPU = 0.001 seconds 916 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 = 10 26 2 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 = 1824 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 = 10 26 2 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) = 8.012 | 8.012 | 8.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9035.5784 0 -9035.5784 144375.32 84 0 -10457.556 0 -10457.556 8634.8645 Loop time of 1.38137 on 1 procs for 84 steps with 1824 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 = -9035.57836644606 -10457.5453262437 -10457.5556008805 Force two-norm initial, final = 1967.6478 0.34860394 Force max component initial, final = 447.23704 0.050509743 Final line search alpha, max atom move = 1 0.050509743 Iterations, force evaluations = 84 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 98.36 Neigh | 0.011921 | 0.011921 | 0.011921 | 0.0 | 0.86 Comm | 0.0062816 | 0.0062816 | 0.0062816 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004433 | | | 0.32 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11009 ave 11009 max 11009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183968 ave 183968 max 183968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183968 Ave neighs/atom = 100.85965 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.012 | 8.012 | 8.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -10457.556 0 -10457.556 8634.8645 25021.641 89 0 -10458.018 0 -10458.018 -9.0370599 25104.361 Loop time of 0.0762163 on 1 procs for 5 steps with 1824 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 = -10457.5556008805 -10458.0169354615 -10458.0183884379 Force two-norm initial, final = 276.00089 1.4255341 Force max component initial, final = 252.04618 1.0749651 Final line search alpha, max atom move = 5.5646124e-05 5.981764e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074767 | 0.074767 | 0.074767 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030053 | 0.00030053 | 0.00030053 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001149 | | | 1.51 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10994 ave 10994 max 10994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183852 ave 183852 max 183852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183852 Ave neighs/atom = 100.79605 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 = 10 27 2 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) = 7.644 | 7.644 | 7.644 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10458.018 0 -10458.018 -9.0370599 Loop time of 3.51e-07 on 1 procs for 0 steps with 1824 atoms 284.9% 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 | | 3.51e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10994 ave 10994 max 10994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183596 ave 183596 max 183596 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 = 183596 Ave neighs/atom = 100.6557 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) = 7.644 | 7.644 | 7.644 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 -10458.018 -10458.018 40.55129 115.19122 5.3743396 -9.0370599 -9.0370599 49.530569 -8.0326033 -68.609145 2.4653735 778.52786 Loop time of 3.4e-07 on 1 procs for 0 steps with 1824 atoms 294.1% 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 | | 3.4e-07 | | |100.00 Nlocal: 1824 ave 1824 max 1824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10994 ave 10994 max 10994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 183596 ave 183596 max 183596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367192 ave 367192 max 367192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367192 Ave neighs/atom = 201.3114 Neighbor list builds = 0 Dangerous builds = 0 1824 -10458.0183884379 eV 2.4653734981294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01