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 -38.378124 0) to (27.137431 38.378124 5.3740122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7889585 6.0200978 5.3740122 Created 408 atoms using lattice units in orthogonal box = (0 -38.378124 0) to (27.137431 38.378124 5.3740122) create_atoms CPU = 0.000 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7889585 6.0200978 5.3740122 Created 410 atoms using lattice units in orthogonal box = (0 -38.378124 0) to (27.137431 38.378124 5.3740122) create_atoms CPU = 0.000 seconds 410 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 18 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 0 atoms, new total = 818 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 18 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) = 7.254 | 7.254 | 7.254 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4213.9215 0 -4213.9215 168150.4 135 0 -4677.7154 0 -4677.7154 24994.962 Loop time of 1.12482 on 1 procs for 135 steps with 818 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4213.92145685513 -4677.71097422196 -4677.71541507943 Force two-norm initial, final = 886.9767 0.24770749 Force max component initial, final = 258.641 0.037046582 Final line search alpha, max atom move = 1 0.037046582 Iterations, force evaluations = 135 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 98.87 Neigh | 0.0038018 | 0.0038018 | 0.0038018 | 0.0 | 0.34 Comm | 0.0055643 | 0.0055643 | 0.0055643 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003337 | | | 0.30 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6211 ave 6211 max 6211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83580 ave 83580 max 83580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83580 Ave neighs/atom = 102.17604 Neighbor list builds = 2 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 : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.254 | 7.254 | 7.254 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -4677.7154 0 -4677.7154 24994.962 11193.892 145 0 -4679.2394 0 -4679.2394 125.07715 11299.513 Loop time of 0.0539364 on 1 procs for 10 steps with 818 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4677.71541507942 -4679.23755208849 -4679.23938494976 Force two-norm initial, final = 357.95055 2.3559401 Force max component initial, final = 325.34077 2.1463281 Final line search alpha, max atom move = 0.00015681481 0.00033657602 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05261 | 0.05261 | 0.05261 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030572 | 0.00030572 | 0.00030572 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001021 | | | 1.89 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6209 ave 6209 max 6209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83170 ave 83170 max 83170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83170 Ave neighs/atom = 101.67482 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 = 7 18 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) = 6.885 | 6.885 | 6.885 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4679.2394 0 -4679.2394 125.07715 Loop time of 6.91e-07 on 1 procs for 0 steps with 818 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6209 ave 6209 max 6209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82072 ave 82072 max 82072 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 = 82072 Ave neighs/atom = 100.33252 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) = 6.885 | 6.885 | 6.885 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 -4679.2394 -4679.2394 27.159613 77.468491 5.3704546 125.07715 125.07715 43.056638 28.044897 304.12992 2.4982687 742.6318 Loop time of 4.81e-07 on 1 procs for 0 steps with 818 atoms 415.8% 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 | | 4.81e-07 | | |100.00 Nlocal: 818 ave 818 max 818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6209 ave 6209 max 6209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82072 ave 82072 max 82072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164144 ave 164144 max 164144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164144 Ave neighs/atom = 200.66504 Neighbor list builds = 0 Dangerous builds = 0 818 -4679.23938494976 eV 2.49826865866625 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01