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 -38.752545 0) to (19.376272 38.752545 3.7999997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4714475 4.4714475 3.7999997 Created 207 atoms using lattice units in orthogonal box = (0 -38.752545 0) to (19.376272 38.752545 3.7999997) create_atoms CPU = 0.000 seconds 207 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4714475 4.4714475 3.7999997 Created 209 atoms using lattice units in orthogonal box = (0 -38.752545 0) to (19.376272 38.752545 3.7999997) create_atoms CPU = 0.000 seconds 209 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 = 5 17 1 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 = 416 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 = 5 17 1 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) = 7.101 | 7.101 | 7.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1539.3821 0 -1539.3821 259938.52 86 0 -2377.2781 0 -2377.2781 27863.764 Loop time of 0.524398 on 1 procs for 86 steps with 416 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 = -1539.38208806546 -2377.27604361602 -2377.27807637937 Force two-norm initial, final = 1172.5518 0.21627307 Force max component initial, final = 285.44756 0.054407811 Final line search alpha, max atom move = 1 0.054407811 Iterations, force evaluations = 86 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51759 | 0.51759 | 0.51759 | 0.0 | 98.70 Neigh | 0.0024454 | 0.0024454 | 0.0024454 | 0.0 | 0.47 Comm | 0.0031455 | 0.0031455 | 0.0031455 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001221 | | | 0.23 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5130 ave 5130 max 5130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50976 ave 50976 max 50976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50976 Ave neighs/atom = 122.53846 Neighbor list builds = 2 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.101 | 7.101 | 7.101 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -2377.2781 0 -2377.2781 27863.764 5706.6864 98 0 -2378.112 0 -2378.112 226.90196 5766.5299 Loop time of 0.0488096 on 1 procs for 12 steps with 416 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 = -2377.27807637936 -2378.11190493341 -2378.11198949127 Force two-norm initial, final = 185.79287 1.7108782 Force max component initial, final = 156.77302 0.89251764 Final line search alpha, max atom move = 0.0015028946 0.0013413599 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047653 | 0.047653 | 0.047653 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026398 | 0.00026398 | 0.00026398 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008927 | | | 1.83 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50963 ave 50963 max 50963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50963 Ave neighs/atom = 122.50721 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 = 5 17 1 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) = 6.731 | 6.731 | 6.731 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2378.112 0 -2378.112 226.90196 Loop time of 7.01e-07 on 1 procs for 0 steps with 416 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: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50754 ave 50754 max 50754 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 = 50754 Ave neighs/atom = 122.00481 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) = 6.731 | 6.731 | 6.731 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 -2378.112 -2378.112 19.376142 78.337758 3.7990595 226.90196 226.90196 246.78558 186.00396 247.91634 2.4481098 307.19486 Loop time of 4.71e-07 on 1 procs for 0 steps with 416 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50754 ave 50754 max 50754 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101508 ave 101508 max 101508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101508 Ave neighs/atom = 244.00962 Neighbor list builds = 0 Dangerous builds = 0 416 -2378.11198949127 eV 2.44810983567308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00