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 -42.871307 0.0000000) to (21.435654 42.871307 3.5239998) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0553939 4.0553939 3.5239998 Created 296 atoms using lattice units in orthogonal box = (0.0000000 -42.871307 0.0000000) to (21.435654 42.871307 3.5239998) create_atoms CPU = 0.003 seconds 296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0553939 4.0553939 3.5239998 Created 298 atoms using lattice units in orthogonal box = (0.0000000 -42.871307 0.0000000) to (21.435654 42.871307 3.5239998) create_atoms CPU = 0.002 seconds 298 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 = 5 20 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 6 atoms, new total = 588 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 = 5 20 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) = 7.191 | 7.191 | 7.191 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2288.5293 0 -2288.5293 116342.79 51 0 -2599.5499 0 -2599.5499 -2105.5546 Loop time of 2.30341 on 1 procs for 51 steps with 588 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 = -2288.52930265354 -2599.54830547324 -2599.54989641422 Force two-norm initial, final = 740.99143 0.14607029 Force max component initial, final = 252.79148 0.029216517 Final line search alpha, max atom move = 1.0000000 0.029216517 Iterations, force evaluations = 51 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2677 | 2.2677 | 2.2677 | 0.0 | 98.45 Neigh | 0.0086225 | 0.0086225 | 0.0086225 | 0.0 | 0.37 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009747 | | | 0.42 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7824.00 ave 7824 max 7824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73408.0 ave 73408 max 73408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73408 Ave neighs/atom = 124.84354 Neighbor list builds = 1 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.191 | 7.191 | 7.191 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -2599.5499 0 -2599.5499 -2105.5546 6476.9319 54 0 -2599.5597 0 -2599.5597 10.243946 6469.3233 Loop time of 0.172924 on 1 procs for 3 steps with 588 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 = -2599.54989641422 -2599.55972196489 -2599.55973239906 Force two-norm initial, final = 16.103651 0.19121007 Force max component initial, final = 13.136640 0.12041194 Final line search alpha, max atom move = 0.0054122055 0.00065169419 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16848 | 0.16848 | 0.16848 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013031 | 0.0013031 | 0.0013031 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003138 | | | 1.81 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7842.00 ave 7842 max 7842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73250.0 ave 73250 max 73250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73250 Ave neighs/atom = 124.57483 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 = 5 20 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) = 6.823 | 6.823 | 6.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2599.5597 0 -2599.5597 10.243946 Loop time of 6.104e-06 on 1 procs for 0 steps with 588 atoms 180.2% 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 | | 6.104e-06 | | |100.00 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7848.00 ave 7848 max 7848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73276.0 ave 73276 max 73276 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 = 73276 Ave neighs/atom = 124.61905 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) = 6.823 | 6.823 | 6.823 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 -2599.5597 -2599.5597 21.42639 85.620017 3.5264241 10.243946 10.243946 29.808034 2.4026641 -1.4788594 2.3066515 193.368 Loop time of 6.596e-06 on 1 procs for 0 steps with 588 atoms 227.4% 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 | | 6.596e-06 | | |100.00 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7848.00 ave 7848 max 7848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73276.0 ave 73276 max 73276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146552.0 ave 146552 max 146552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146552 Ave neighs/atom = 249.23810 Neighbor list builds = 0 Dangerous builds = 0 588 -2599.55973239905 eV 2.30665148395829 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03