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 -55.328842 0) to (27.664421 55.328842 3.8000005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6977319 4.6977319 3.8000005 Created 424 atoms using lattice units in orthogonal box = (0 -55.328842 0) to (27.664421 55.328842 3.8000005) create_atoms CPU = 0.000 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6977319 4.6977319 3.8000005 Created 426 atoms using lattice units in orthogonal box = (0 -55.328842 0) to (27.664421 55.328842 3.8000005) create_atoms CPU = 0.000 seconds 426 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 26 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 = 850 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 = 7 26 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) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4573.2596 0 -4573.2596 112109.27 40 0 -4866.3945 0 -4866.3945 21758.852 Loop time of 0.300045 on 1 procs for 40 steps with 850 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 = -4573.25957670059 -4866.38996571673 -4866.39453482412 Force two-norm initial, final = 677.10815 0.24666218 Force max component initial, final = 260.48809 0.046096254 Final line search alpha, max atom move = 1 0.046096254 Iterations, force evaluations = 40 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29489 | 0.29489 | 0.29489 | 0.0 | 98.28 Neigh | 0.001954 | 0.001954 | 0.001954 | 0.0 | 0.65 Comm | 0.002188 | 0.002188 | 0.002188 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001014 | | | 0.34 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85330 ave 85330 max 85330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85330 Ave neighs/atom = 100.38824 Neighbor list builds = 1 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4866.3945 0 -4866.3945 21758.852 11632.868 50 0 -4867.6396 0 -4867.6396 -140.19651 11729.78 Loop time of 0.0562417 on 1 procs for 10 steps with 850 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 = -4866.39453482411 -4867.63631932609 -4867.6395649928 Force two-norm initial, final = 309.72926 2.0955571 Force max component initial, final = 276.24901 1.5867465 Final line search alpha, max atom move = 0.00011229273 0.00017818009 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052618 | 0.052618 | 0.052618 | 0.0 | 93.56 Neigh | 0.0019331 | 0.0019331 | 0.0019331 | 0.0 | 3.44 Comm | 0.00043555 | 0.00043555 | 0.00043555 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001255 | | | 2.23 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85096 ave 85096 max 85096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85096 Ave neighs/atom = 100.11294 Neighbor list builds = 1 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 = 7 26 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) = 6.915 | 6.915 | 6.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4867.6396 0 -4867.6396 -140.19651 Loop time of 6.82e-07 on 1 procs for 0 steps with 850 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85100 ave 85100 max 85100 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 = 85100 Ave neighs/atom = 100.11765 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) = 6.915 | 6.915 | 6.915 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 -4867.6396 -4867.6396 27.651607 111.71031 3.7973118 -140.19651 -140.19651 -51.071507 -152.93689 -216.58114 2.4432521 420.06745 Loop time of 5.21e-07 on 1 procs for 0 steps with 850 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85100 ave 85100 max 85100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170200 ave 170200 max 170200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170200 Ave neighs/atom = 200.23529 Neighbor list builds = 0 Dangerous builds = 0 850 -4867.6395649928 eV 2.4432521490194 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00