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 -42.291521 0.0000000) to (14.951065 42.291521 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9836883 5.8733329 4.9836883 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -42.291521 0.0000000) to (14.951065 42.291521 4.9836883) create_atoms CPU = 0.003 seconds 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9836883 5.8733329 4.9836883 Created 292 atoms using lattice units in orthogonal box = (0.0000000 -42.291521 0.0000000) to (14.951065 42.291521 4.9836883) create_atoms CPU = 0.002 seconds 292 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 = 4 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 8 atoms, new total = 576 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 = 4 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) = 7.223 | 7.223 | 7.223 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2426.3133 0 -2426.3133 134377.02 45 0 -2546.5539 0 -2546.5539 11500.032 Loop time of 1.77745 on 1 procs for 45 steps with 576 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 = -2426.3133332547 -2546.55197539632 -2546.5538575066 Force two-norm initial, final = 226.59007 0.14094031 Force max component initial, final = 46.905480 0.014122104 Final line search alpha, max atom move = 1.0000000 0.014122104 Iterations, force evaluations = 45 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7507 | 1.7507 | 1.7507 | 0.0 | 98.50 Neigh | 0.0073013 | 0.0073013 | 0.0073013 | 0.0 | 0.41 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008013 | | | 0.45 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6228.00 ave 6228 max 6228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71856.0 ave 71856 max 71856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71856 Ave neighs/atom = 124.75000 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.223 | 7.223 | 7.223 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -2546.5539 0 -2546.5539 11500.032 6302.4048 50 0 -2546.6319 0 -2546.6319 4822.9056 6324.7977 Loop time of 0.17162 on 1 procs for 5 steps with 576 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2546.5538575066 -2546.63182385125 -2546.63193175463 Force two-norm initial, final = 45.749125 0.19101071 Force max component initial, final = 42.249359 0.025483629 Final line search alpha, max atom move = 0.00057339986 1.4612309e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16774 | 0.16774 | 0.16774 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002942 | | | 1.71 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210.00 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71588.0 ave 71588 max 71588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71588 Ave neighs/atom = 124.28472 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 = 4 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) = 6.854 | 6.854 | 6.854 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2546.6319 0 -2546.6319 4822.9056 Loop time of 6.265e-06 on 1 procs for 0 steps with 576 atoms 175.6% 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 | | 6.265e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210.00 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71580.0 ave 71580 max 71580 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 = 71580 Ave neighs/atom = 124.27083 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) = 6.854 | 6.854 | 6.854 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 -2546.6319 -2546.6319 15.008247 84.583042 4.98234 4822.9056 4822.9056 -4.4526629 14478.996 -5.8270066 2.3127247 344.10764 Loop time of 6.606e-06 on 1 procs for 0 steps with 576 atoms 317.9% 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 | | 6.606e-06 | | |100.00 Nlocal: 576.000 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210.00 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71580.0 ave 71580 max 71580 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143160.0 ave 143160 max 143160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143160 Ave neighs/atom = 248.54167 Neighbor list builds = 0 Dangerous builds = 0 576 -2546.63193175463 eV 2.31272471535713 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02