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 -46.220348 0.0000000) to (32.680229 46.220348 4.9836883) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0800427 5.9114542 4.9836883 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -46.220348 0.0000000) to (32.680229 46.220348 4.9836883) create_atoms CPU = 0.005 seconds 694 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0800427 5.9114542 4.9836883 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -46.220348 0.0000000) to (32.680229 46.220348 4.9836883) create_atoms CPU = 0.005 seconds 694 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 20 atoms, new total = 1368 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) = 7.890 | 7.890 | 7.890 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5991.0229 0 -5991.0229 25831.366 59 0 -6054.2639 0 -6054.2639 -4026.4443 Loop time of 5.5666 on 1 procs for 59 steps with 1368 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 = -5991.02290421896 -6054.25856264329 -6054.26387065099 Force two-norm initial, final = 130.11847 0.27133271 Force max component initial, final = 26.058014 0.036319783 Final line search alpha, max atom move = 1.0000000 0.036319783 Iterations, force evaluations = 59 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5066 | 5.5066 | 5.5066 | 0.0 | 98.92 Neigh | 0.018041 | 0.018041 | 0.018041 | 0.0 | 0.32 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01833 | | | 0.33 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9936.00 ave 9936 max 9936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170246.0 ave 170246 max 170246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170246 Ave neighs/atom = 124.44883 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 : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.890 | 7.890 | 7.890 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -6054.2639 0 -6054.2639 -4026.4443 15055.638 61 0 -6054.2754 0 -6054.2754 -2596.8661 15043.936 Loop time of 0.266372 on 1 procs for 2 steps with 1368 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 = -6054.26387065099 -6054.27440520131 -6054.27540391744 Force two-norm initial, final = 27.245284 0.26811664 Force max component initial, final = 26.725185 0.034620417 Final line search alpha, max atom move = 0.00014786678 5.1192096e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26228 | 0.26228 | 0.26228 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002997 | | | 1.13 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9927.00 ave 9927 max 9927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170808.0 ave 170808 max 170808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170808 Ave neighs/atom = 124.85965 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) = 7.521 | 7.521 | 7.521 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6054.2754 0 -6054.2754 -2596.8661 Loop time of 6.505e-06 on 1 procs for 0 steps with 1368 atoms 184.5% 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 | | 6.505e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9927.00 ave 9927 max 9927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170856.0 ave 170856 max 170856 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 = 170856 Ave neighs/atom = 124.89474 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) = 7.521 | 7.521 | 7.521 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 -6054.2754 -6054.2754 32.683647 92.440695 4.9792939 -2596.8661 -2596.8661 -2.3367978 -7786.6752 -1.5861676 2.3341351 926.74499 Loop time of 7.056e-06 on 1 procs for 0 steps with 1368 atoms 297.6% 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 | | 7.056e-06 | | |100.00 Nlocal: 1368.00 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9927.00 ave 9927 max 9927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 170856.0 ave 170856 max 170856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341712.0 ave 341712 max 341712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341712 Ave neighs/atom = 249.78947 Neighbor list builds = 0 Dangerous builds = 0 1368 -6054.27540391744 eV 2.33413509564016 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06