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 -36.963545 0.0000000) to (45.266597 36.963545 8.6320013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7612032 5.3760031 5.7546675 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -36.963545 0.0000000) to (45.266597 36.963545 8.6320013) create_atoms CPU = 0.002 seconds 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7612032 5.3760031 5.7546675 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -36.963545 0.0000000) to (45.266597 36.963545 8.6320013) create_atoms CPU = 0.002 seconds 1323 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 = 11 17 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 54 atoms, new total = 2592 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 = 11 17 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) = 9.134 | 9.134 | 9.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11384.666 0 -11384.666 209.85288 77 0 -11449.438 0 -11449.438 -20474.089 Loop time of 5.87632 on 1 procs for 77 steps with 2592 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11384.6660799914 -11449.4287815307 -11449.4380978523 Force two-norm initial, final = 67.848181 0.34923567 Force max component initial, final = 13.135749 0.050359205 Final line search alpha, max atom move = 1.0000000 0.050359205 Iterations, force evaluations = 77 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8011 | 5.8011 | 5.8011 | 0.0 | 98.72 Neigh | 0.04448 | 0.04448 | 0.04448 | 0.0 | 0.76 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01556 | | | 0.26 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11188.0 ave 11188 max 11188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321415.0 ave 321415 max 321415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321415 Ave neighs/atom = 124.00270 Neighbor list builds = 3 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.135 | 9.135 | 9.135 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -11449.438 0 -11449.438 -20474.089 28886.369 82 0 -11450.59 0 -11450.59 -6660.5535 28662.886 Loop time of 0.315017 on 1 procs for 5 steps with 2592 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11449.4380978522 -11450.5833193241 -11450.5898772017 Force two-norm initial, final = 416.72687 6.5241576 Force max component initial, final = 315.40219 6.1523525 Final line search alpha, max atom move = 3.4906971e-05 0.00021475999 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31144 | 0.31144 | 0.31144 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055453 | 0.00055453 | 0.00055453 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003021 | | | 0.96 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11195.0 ave 11195 max 11195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321078.0 ave 321078 max 321078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321078 Ave neighs/atom = 123.87269 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 = 11 17 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) = 8.766 | 8.766 | 8.766 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11450.59 0 -11450.59 -6660.5535 Loop time of 2.047e-06 on 1 procs for 0 steps with 2592 atoms 195.4% 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 | | 2.047e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11207.0 ave 11207 max 11207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321761.0 ave 321761 max 321761 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 = 321761 Ave neighs/atom = 124.13619 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) = 8.766 | 8.766 | 8.766 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 -11450.59 -11450.59 45.115361 73.927091 8.5939309 -6660.5535 -6660.5535 342.75062 -20206.331 -118.07969 2.2797655 1349.5315 Loop time of 2.329e-06 on 1 procs for 0 steps with 2592 atoms 257.6% 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 | | 2.329e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11207.0 ave 11207 max 11207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321761.0 ave 321761 max 321761 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 643522.0 ave 643522 max 643522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643522 Ave neighs/atom = 248.27238 Neighbor list builds = 0 Dangerous builds = 0 2592 -11450.5898772017 eV 2.27976549322338 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06