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 -67.121391 0) to (38.752553 67.121391 6.5817939) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9619313 6.0237146 6.5817939 Created 1247 atoms using lattice units in orthogonal box = (0 -67.121391 0) to (38.752553 67.121391 6.5817939) create_atoms CPU = 0.001 seconds 1247 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9619313 6.0237146 6.5817939 Created 1251 atoms using lattice units in orthogonal box = (0 -67.121391 0) to (38.752553 67.121391 6.5817939) create_atoms CPU = 0.001 seconds 1251 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 = 9 31 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 3 atoms, new total = 2495 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 = 9 31 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) = 8.666 | 8.666 | 8.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13237.538 0 -13237.538 103373.83 89 0 -14296.422 0 -14296.422 11306.079 Loop time of 1.9268 on 1 procs for 89 steps with 2495 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13237.5379849771 -14296.4105883846 -14296.4224098737 Force two-norm initial, final = 1488.2521 0.40724427 Force max component initial, final = 411.17703 0.097106967 Final line search alpha, max atom move = 0.78789411 0.076510007 Iterations, force evaluations = 89 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8948 | 1.8948 | 1.8948 | 0.0 | 98.34 Neigh | 0.017916 | 0.017916 | 0.017916 | 0.0 | 0.93 Comm | 0.0078411 | 0.0078411 | 0.0078411 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00627 | | | 0.33 Nlocal: 2495 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12797 ave 12797 max 12797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249976 ave 249976 max 249976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249976 Ave neighs/atom = 100.19078 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.679 | 8.679 | 8.679 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -14296.422 0 -14296.422 11306.079 34240.141 95 0 -14297.636 0 -14297.636 -69.240084 34388.187 Loop time of 0.116781 on 1 procs for 6 steps with 2495 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 = -14296.4224098737 -14297.6360504712 -14297.6363245703 Force two-norm initial, final = 529.13408 3.0999169 Force max component initial, final = 500.47451 2.5941547 Final line search alpha, max atom move = 0.00016007746 0.0004152657 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11471 | 0.11471 | 0.11471 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041469 | 0.00041469 | 0.00041469 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001652 | | | 1.41 Nlocal: 2495 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13505 ave 13505 max 13505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249877 ave 249877 max 249877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249877 Ave neighs/atom = 100.1511 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 = 9 31 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) = 8.312 | 8.312 | 8.312 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14297.636 0 -14297.636 -69.240084 Loop time of 6.41e-07 on 1 procs for 0 steps with 2495 atoms 156.0% 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 | | 6.41e-07 | | |100.00 Nlocal: 2495 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13673 ave 13673 max 13673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249531 ave 249531 max 249531 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 = 249531 Ave neighs/atom = 100.01242 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) = 8.312 | 8.312 | 8.312 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 -14297.636 -14297.636 38.75517 134.9099 6.5771207 -69.240084 -69.240084 -120.87216 -68.314032 -18.534064 2.3915079 1104.5378 Loop time of 5.51e-07 on 1 procs for 0 steps with 2495 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 2495 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13673 ave 13673 max 13673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249531 ave 249531 max 249531 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499062 ave 499062 max 499062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499062 Ave neighs/atom = 200.02485 Neighbor list builds = 0 Dangerous builds = 0 2495 -14297.6363245703 eV 2.39150788669735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02