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 -57.258219 0.0000000) to (20.243837 57.258219 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5210466 4.3377439 4.9836883 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -57.258219 0.0000000) to (20.243837 57.258219 4.9836883) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5210466 4.3377439 4.9836883 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.258219 0.0000000) to (20.243837 57.258219 4.9836883) create_atoms CPU = 0.001 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 0 atoms, new total = 1058 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) = 7.811 | 7.811 | 7.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4388.9449 0 -4388.9449 113676.1 77 0 -4684.4215 0 -4684.4215 9145.4163 Loop time of 3.06051 on 1 procs for 77 steps with 1058 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4388.94489450274 -4684.41686211185 -4684.42145783301 Force two-norm initial, final = 493.69530 0.24497608 Force max component initial, final = 133.46533 0.030025561 Final line search alpha, max atom move = 1.0000000 0.030025561 Iterations, force evaluations = 77 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0238 | 3.0238 | 3.0238 | 0.0 | 98.80 Neigh | 0.0079233 | 0.0079233 | 0.0079233 | 0.0 | 0.26 Comm | 0.017391 | 0.017391 | 0.017391 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01136 | | | 0.37 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9602.00 ave 9602 max 9602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132396.0 ave 132396 max 132396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132396 Ave neighs/atom = 125.13800 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.811 | 7.811 | 7.811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -4684.4215 0 -4684.4215 9145.4163 11553.446 83 0 -4684.6811 0 -4684.6811 -282.60041 11612.282 Loop time of 0.182569 on 1 procs for 6 steps with 1058 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4684.42145783301 -4684.68027269689 -4684.68110070157 Force two-norm initial, final = 121.72333 4.3480606 Force max component initial, final = 98.902027 3.0847932 Final line search alpha, max atom move = 0.00017954867 0.00055387051 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17878 | 0.17878 | 0.17878 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065316 | 0.00065316 | 0.00065316 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003134 | | | 1.72 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9813.00 ave 9813 max 9813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132800.0 ave 132800 max 132800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132800 Ave neighs/atom = 125.51985 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 27 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) = 7.443 | 7.443 | 7.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4684.6811 0 -4684.6811 -282.60041 Loop time of 2.242e-06 on 1 procs for 0 steps with 1058 atoms 178.4% 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 | | 2.242e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9813.00 ave 9813 max 9813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132460.0 ave 132460 max 132460 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 = 132460 Ave neighs/atom = 125.19849 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) = 7.443 | 7.443 | 7.443 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 -4684.6811 -4684.6811 20.233016 115.1229 4.9853454 -282.60041 -282.60041 -420.10276 -1.9400853 -425.75838 2.3410997 533.89141 Loop time of 2.403e-06 on 1 procs for 0 steps with 1058 atoms 249.7% 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 | | 2.403e-06 | | |100.00 Nlocal: 1058.00 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9813.00 ave 9813 max 9813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132460.0 ave 132460 max 132460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264920.0 ave 264920 max 264920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264920 Ave neighs/atom = 250.39698 Neighbor list builds = 0 Dangerous builds = 0 1058 -4684.68110070158 eV 2.34109970890473 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03