LAMMPS (23 Jun 2022) 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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 3.7999997 3.7999997 3.7999997 Created orthogonal box = (0 -39.854733 0) to (48.811879 39.854733 9.3080602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.212421 5.797052 6.2053735 Created 1316 atoms using lattice units in orthogonal box = (0 -39.854733 0) to (48.811879 39.854733 9.3080602) create_atoms CPU = 0.001 seconds 1316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.212421 5.797052 6.2053735 Created 1322 atoms using lattice units in orthogonal box = (0 -39.854733 0) to (48.811879 39.854733 9.3080602) create_atoms CPU = 0.001 seconds 1322 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 11 18 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 = 2638 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_066295357485_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:187) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 11 18 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) = 9.12 | 9.12 | 9.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10771.098 0 -10771.098 260923.35 65 0 -15082.972 0 -15082.972 18978.823 Loop time of 2.48961 on 1 procs for 65 steps with 2638 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 = -10771.0975483958 -15082.9586379725 -15082.9721415235 Force two-norm initial, final = 2501.558 0.5566931 Force max component initial, final = 343.83756 0.11386966 Final line search alpha, max atom move = 0.8185545 0.093208521 Iterations, force evaluations = 65 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4722 | 2.4722 | 2.4722 | 0.0 | 99.30 Neigh | 0.0078636 | 0.0078636 | 0.0078636 | 0.0 | 0.32 Comm | 0.0049133 | 0.0049133 | 0.0049133 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004615 | | | 0.19 Nlocal: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10935 ave 10935 max 10935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 321595 ave 321595 max 321595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321595 Ave neighs/atom = 121.90864 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.12 | 9.12 | 9.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -15082.972 0 -15082.972 18978.823 36215.51 73 0 -15085.476 0 -15085.476 -5.4995369 36476.341 Loop time of 0.222711 on 1 procs for 8 steps with 2638 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 = -15082.9721415235 -15085.4750043887 -15085.4755930876 Force two-norm initial, final = 831.69202 1.5447034 Force max component initial, final = 728.85928 0.19480263 Final line search alpha, max atom move = 8.2899463e-05 1.6149033e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22042 | 0.22042 | 0.22042 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040324 | 0.00040324 | 0.00040324 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001883 | | | 0.85 Nlocal: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10886 ave 10886 max 10886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 324305 ave 324305 max 324305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324305 Ave neighs/atom = 122.93594 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 11 18 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) = 8.751 | 8.751 | 8.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15085.476 0 -15085.476 -5.4995369 Loop time of 7.01e-07 on 1 procs for 0 steps with 2638 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10832 ave 10832 max 10832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322992 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 122.43821 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.751 | 8.751 | 8.751 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 -15085.476 -15085.476 48.855777 80.238869 9.304875 -5.4995369 -5.4995369 -8.43399 -8.6132848 0.54866396 2.461489 1957.5856 Loop time of 5.81e-07 on 1 procs for 0 steps with 2638 atoms 344.2% 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 | | 5.81e-07 | | |100.00 Nlocal: 2638 ave 2638 max 2638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10832 ave 10832 max 10832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322992 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 645984 ave 645984 max 645984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 645984 Ave neighs/atom = 244.87642 Neighbor list builds = 0 Dangerous builds = 0 2638 -15085.4755930876 eV 2.46148897309559 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02