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 -69.775160 0.0000000) to (42.726226 69.775160 8.6320013) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9411282 4.9836883 5.7546675 Created 2357 atoms using lattice units in orthogonal box = (0.0000000 -69.775160 0.0000000) to (42.726226 69.775160 8.6320013) create_atoms CPU = 0.003 seconds 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9411282 4.9836883 5.7546675 Created 2357 atoms using lattice units in orthogonal box = (0.0000000 -69.775160 0.0000000) to (42.726226 69.775160 8.6320013) create_atoms CPU = 0.002 seconds 2357 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 = 10 32 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 47 atoms, new total = 4667 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 = 10 32 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) = 17.04 | 17.04 | 17.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20606.192 0 -20606.192 2365.3503 22 0 -20659.769 0 -20659.769 -6660.2609 Loop time of 2.89461 on 1 procs for 22 steps with 4667 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 = -20606.1921503004 -20659.7512651616 -20659.7693208433 Force two-norm initial, final = 121.40262 0.49103714 Force max component initial, final = 25.142326 0.14602775 Final line search alpha, max atom move = 1.0000000 0.14602775 Iterations, force evaluations = 22 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8784 | 2.8784 | 2.8784 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074299 | 0.0074299 | 0.0074299 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008827 | | | 0.30 Nlocal: 4667.00 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18212.0 ave 18212 max 18212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 576164.0 ave 576164 max 576164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576164 Ave neighs/atom = 123.45490 Neighbor list builds = 0 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.04 | 17.04 | 17.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -20659.769 0 -20659.769 -6660.2609 51467.95 25 0 -20660.051 0 -20660.051 -1393.4751 51320.597 Loop time of 0.468448 on 1 procs for 3 steps with 4667 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 = -20659.7693208433 -20660.0510343028 -20660.0512035565 Force two-norm initial, final = 277.65137 0.55108111 Force max component initial, final = 200.00107 0.18555292 Final line search alpha, max atom move = 0.00029677219 5.5066944e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46344 | 0.46344 | 0.46344 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080553 | 0.00080553 | 0.00080553 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004198 | | | 0.90 Nlocal: 4667.00 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18224.0 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 577946.0 ave 577946 max 577946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577946 Ave neighs/atom = 123.83673 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 = 10 32 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) = 15.93 | 15.93 | 15.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20660.051 0 -20660.051 -1393.4751 Loop time of 2.014e-06 on 1 procs for 0 steps with 4667 atoms 198.6% 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 | | 2.014e-06 | | |100.00 Nlocal: 4667.00 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18224.0 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 578083.0 ave 578083 max 578083 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 = 578083 Ave neighs/atom = 123.86608 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) = 15.93 | 15.93 | 15.93 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 -20660.051 -20660.051 42.66297 139.55032 8.6200498 -1393.4751 -1393.4751 -3.4474783 -4171.1931 -5.7847517 2.2148557 1693.1774 Loop time of 2.083e-06 on 1 procs for 0 steps with 4667 atoms 288.0% 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 | | 2.083e-06 | | |100.00 Nlocal: 4667.00 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18224.0 ave 18224 max 18224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 578083.0 ave 578083 max 578083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.15617e+06 ave 1.15617e+06 max 1.15617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1156166 Ave neighs/atom = 247.73216 Neighbor list builds = 0 Dangerous builds = 0 4667 -20660.0512035565 eV 2.21485572116562 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04