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 -57.261743 0.0000000) to (20.243837 57.261743 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5210466 6.0728414 4.9836883 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.261743 0.0000000) to (20.243837 57.261743 4.9836883) create_atoms CPU = 0.005 seconds 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5210466 6.0728414 4.9836883 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.261743 0.0000000) to (20.243837 57.261743 4.9836883) create_atoms CPU = 0.004 seconds 530 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 26 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 8 atoms, new total = 1052 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 26 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) = 7.812 | 7.812 | 7.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4630.1163 0 -4630.1163 15049.34 41 0 -4661.1178 0 -4661.1178 -2457.9668 Loop time of 2.81727 on 1 procs for 41 steps with 1052 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 = -4630.11625923944 -4661.11325576828 -4661.11778044463 Force two-norm initial, final = 79.156492 0.22507293 Force max component initial, final = 28.454130 0.035845518 Final line search alpha, max atom move = 0.96103253 0.034448709 Iterations, force evaluations = 41 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7772 | 2.7772 | 2.7772 | 0.0 | 98.58 Neigh | 0.014294 | 0.014294 | 0.014294 | 0.0 | 0.51 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01059 | | | 0.38 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9684.00 ave 9684 max 9684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131086.0 ave 131086 max 131086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131086 Ave neighs/atom = 124.60646 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.812 | 7.812 | 7.812 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -4661.1178 0 -4661.1178 -2457.9668 11554.157 43 0 -4661.1389 0 -4661.1389 -137.37865 11539.58 Loop time of 0.162666 on 1 procs for 2 steps with 1052 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4661.11778044465 -4661.13669524663 -4661.13891486905 Force two-norm initial, final = 33.291842 1.9748293 Force max component initial, final = 31.009204 1.5777644 Final line search alpha, max atom move = 0.00015072268 0.00023780489 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15977 | 0.15977 | 0.15977 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079524 | 0.00079524 | 0.00079524 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002104 | | | 1.29 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9684.00 ave 9684 max 9684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131174.0 ave 131174 max 131174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131174 Ave neighs/atom = 124.69011 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 26 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) = 7.444 | 7.444 | 7.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4661.1389 0 -4661.1389 -137.37865 Loop time of 5.794e-06 on 1 procs for 0 steps with 1052 atoms 189.9% 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 | | 5.794e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9693.00 ave 9693 max 9693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131198.0 ave 131198 max 131198 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 = 131198 Ave neighs/atom = 124.71293 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) = 7.444 | 7.444 | 7.444 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 -4661.1389 -4661.1389 20.217157 114.52349 4.9839692 -137.37865 -137.37865 -218.77101 -31.650039 -161.71491 2.3029253 357.64448 Loop time of 6.194e-06 on 1 procs for 0 steps with 1052 atoms 322.9% 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 | | 6.194e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9693.00 ave 9693 max 9693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 131198.0 ave 131198 max 131198 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262396.0 ave 262396 max 262396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262396 Ave neighs/atom = 249.42586 Neighbor list builds = 0 Dangerous builds = 0 1052 -4661.13891486905 eV 2.3029253442477 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03