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 -43.163530 0.0000000) to (6.1037466 43.163530 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1037466 5.7546675 4.9836883 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -43.163530 0.0000000) to (6.1037466 43.163530 4.9836883) create_atoms CPU = 0.002 seconds 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1037466 5.7546675 4.9836883 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -43.163530 0.0000000) to (6.1037466 43.163530 4.9836883) create_atoms CPU = 0.002 seconds 122 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 = 2 20 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 4 atoms, new total = 240 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 = 2 20 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) = 7.126 | 7.126 | 7.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1051.1041 0 -1051.1041 23777.907 43 0 -1062.1956 0 -1062.1956 6500.9997 Loop time of 0.797722 on 1 procs for 43 steps with 240 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 = -1051.10406987711 -1062.19476579595 -1062.19563985347 Force two-norm initial, final = 27.241681 0.10240642 Force max component initial, final = 8.7372206 0.019206807 Final line search alpha, max atom move = 1.0000000 0.019206807 Iterations, force evaluations = 43 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78355 | 0.78355 | 0.78355 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089684 | 0.0089684 | 0.0089684 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005206 | | | 0.65 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4980.00 ave 4980 max 4980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29886.0 ave 29886 max 29886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29886 Ave neighs/atom = 124.52500 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.126 | 7.126 | 7.126 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1062.1956 0 -1062.1956 6500.9997 2625.9976 46 0 -1062.2096 0 -1062.2096 1536.4357 2633.0139 Loop time of 0.0617645 on 1 procs for 3 steps with 240 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 = -1062.19563985347 -1062.20953082347 -1062.20957035299 Force two-norm initial, final = 14.216586 0.10591077 Force max component initial, final = 11.789553 0.021397956 Final line search alpha, max atom move = 0.0021831440 4.6714819e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059407 | 0.059407 | 0.059407 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063254 | 0.00063254 | 0.00063254 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001725 | | | 2.79 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4980.00 ave 4980 max 4980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30052.0 ave 30052 max 30052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30052 Ave neighs/atom = 125.21667 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 = 2 20 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) = 6.757 | 6.757 | 6.757 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1062.2096 0 -1062.2096 1536.4357 Loop time of 6.616e-06 on 1 procs for 0 steps with 240 atoms 166.3% 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 | | 6.616e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4980.00 ave 4980 max 4980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30040.0 ave 30040 max 30040 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 = 30040 Ave neighs/atom = 125.16667 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) = 6.757 | 6.757 | 6.757 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 -1062.2096 -1062.2096 6.1144152 86.327061 4.9882851 1536.4357 1536.4357 -9.7366255 4612.9915 6.0522227 2.3704242 120.29976 Loop time of 6.655e-06 on 1 procs for 0 steps with 240 atoms 270.5% 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 | | 6.655e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4980.00 ave 4980 max 4980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30040.0 ave 30040 max 30040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60080.0 ave 60080 max 60080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60080 Ave neighs/atom = 250.33333 Neighbor list builds = 0 Dangerous builds = 0 240 -1062.20957035299 eV 2.37042420270307 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01