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 -39.854741 0) to (48.81189 39.854741 9.3080622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2124223 5.7970533 6.2053748 Created 1319 atoms using lattice units in orthogonal box = (0 -39.854741 0) to (48.81189 39.854741 9.3080622) create_atoms CPU = 0.001 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2124223 5.7970533 6.2053748 Created 1325 atoms using lattice units in orthogonal box = (0 -39.854741 0) to (48.81189 39.854741 9.3080622) create_atoms CPU = 0.001 seconds 1325 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 = 12 19 3 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 = 2640 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 = 12 19 3 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) = 8.658 | 8.658 | 8.658 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10381.527 0 -10381.527 313622.8 96 0 -15095.049 0 -15095.049 18202.377 Loop time of 2.22248 on 1 procs for 96 steps with 2640 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10381.5271731739 -15095.0351554762 -15095.0491307073 Force two-norm initial, final = 3695.3859 0.45182672 Force max component initial, final = 521.84849 0.091667717 Final line search alpha, max atom move = 1 0.091667717 Iterations, force evaluations = 96 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1857 | 2.1857 | 2.1857 | 0.0 | 98.35 Neigh | 0.02422 | 0.02422 | 0.02422 | 0.0 | 1.09 Comm | 0.0060254 | 0.0060254 | 0.0060254 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006498 | | | 0.29 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10150 ave 10150 max 10150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266253 ave 266253 max 266253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266253 Ave neighs/atom = 100.85341 Neighbor list builds = 4 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -15095.049 0 -15095.049 18202.377 36215.534 105 0 -15098.082 0 -15098.082 -7.3614679 36470.8 Loop time of 0.168684 on 1 procs for 9 steps with 2640 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15095.0491307073 -15098.0815828019 -15098.0817351366 Force two-norm initial, final = 855.40722 1.3535166 Force max component initial, final = 788.79163 0.28094453 Final line search alpha, max atom move = 0.00020498349 5.7588991e-05 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16614 | 0.16614 | 0.16614 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041107 | 0.00041107 | 0.00041107 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00213 | | | 1.26 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10183 ave 10183 max 10183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266087 ave 266087 max 266087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266087 Ave neighs/atom = 100.79053 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 = 12 19 3 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) = 8.29 | 8.29 | 8.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15098.082 0 -15098.082 -7.3614679 Loop time of 5.91e-07 on 1 procs for 0 steps with 2640 atoms 169.2% 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 | | 5.91e-07 | | |100.00 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10177 ave 10177 max 10177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264885 ave 264885 max 264885 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 = 264885 Ave neighs/atom = 100.33523 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) = 8.29 | 8.29 | 8.29 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 -15098.082 -15098.082 48.840041 80.332262 9.2956395 -7.3614679 -7.3614679 -12.349121 -8.8874499 -0.84783293 2.4164139 1643.3155 Loop time of 9.11e-07 on 1 procs for 0 steps with 2640 atoms 219.5% 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 | | 9.11e-07 | | |100.00 Nlocal: 2640 ave 2640 max 2640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10177 ave 10177 max 10177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 264885 ave 264885 max 264885 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529770 ave 529770 max 529770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529770 Ave neighs/atom = 200.67045 Neighbor list builds = 0 Dangerous builds = 0 2640 -15098.0817351366 eV 2.41641388380281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02