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 -45.132741 0.0000000) to (31.911175 45.132741 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4482494 6.0539193 4.9836883 Created 659 atoms using lattice units in orthogonal box = (0.0000000 -45.132741 0.0000000) to (31.911175 45.132741 4.9836883) create_atoms CPU = 0.005 seconds 659 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4482494 6.0539193 4.9836883 Created 659 atoms using lattice units in orthogonal box = (0.0000000 -45.132741 0.0000000) to (31.911175 45.132741 4.9836883) create_atoms CPU = 0.004 seconds 659 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 = 8 21 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 11 atoms, new total = 1307 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 = 8 21 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) = 7.872 | 7.872 | 7.872 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5736.3278 0 -5736.3278 19288.447 57 0 -5784.5912 0 -5784.5912 434.36672 Loop time of 5.23141 on 1 procs for 57 steps with 1307 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 = -5736.32776631503 -5784.58574928927 -5784.59118992042 Force two-norm initial, final = 71.488987 0.27103526 Force max component initial, final = 14.267038 0.089584812 Final line search alpha, max atom move = 1.0000000 0.089584812 Iterations, force evaluations = 57 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1557 | 5.1557 | 5.1557 | 0.0 | 98.55 Neigh | 0.034111 | 0.034111 | 0.034111 | 0.0 | 0.65 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01728 | | | 0.33 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10213.0 ave 10213 max 10213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163112.0 ave 163112 max 163112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163112 Ave neighs/atom = 124.79878 Neighbor list builds = 2 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.872 | 7.872 | 7.872 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -5784.5912 0 -5784.5912 434.36672 14355.402 58 0 -5784.5957 0 -5784.5957 1508.8705 14347.025 Loop time of 0.14548 on 1 procs for 1 steps with 1307 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 = -5784.59118992043 -5784.59118992043 -5784.59574045733 Force two-norm initial, final = 16.146935 6.6294812 Force max component initial, final = 16.132626 6.6180762 Final line search alpha, max atom move = 6.1986191e-05 0.00041022933 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14324 | 0.14324 | 0.14324 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00064769 | 0.00064769 | 0.00064769 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001592 | | | 1.09 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10223.0 ave 10223 max 10223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163007.0 ave 163007 max 163007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163007 Ave neighs/atom = 124.71844 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 = 8 21 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) = 7.504 | 7.504 | 7.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5784.5957 0 -5784.5957 1508.8705 Loop time of 5.904e-06 on 1 procs for 0 steps with 1307 atoms 203.3% 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 | | 5.904e-06 | | |100.00 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10223.0 ave 10223 max 10223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163027.0 ave 163027 max 163027 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 = 163027 Ave neighs/atom = 124.73374 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) = 7.504 | 7.504 | 7.504 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 -5784.5957 -5784.5957 31.893246 90.265481 4.9835801 1508.8705 1508.8705 -30.964645 3818.5313 739.04491 2.2814967 603.99371 Loop time of 6.846e-06 on 1 procs for 0 steps with 1307 atoms 292.1% 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 | | 6.846e-06 | | |100.00 Nlocal: 1307.00 ave 1307 max 1307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10223.0 ave 10223 max 10223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163027.0 ave 163027 max 163027 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326054.0 ave 326054 max 326054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326054 Ave neighs/atom = 249.46748 Neighbor list builds = 0 Dangerous builds = 0 1307 -5784.59574045733 eV 2.28149667474288 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06