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 -65.817925 0) to (26.870055 65.817925 9.3080602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4488133 5.7042201 6.2053735 Created 1198 atoms using lattice units in orthogonal box = (0 -65.817925 0) to (26.870055 65.817925 9.3080602) create_atoms CPU = 0.001 seconds 1198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4488133 5.7042201 6.2053735 Created 1206 atoms using lattice units in orthogonal box = (0 -65.817925 0) to (26.870055 65.817925 9.3080602) create_atoms CPU = 0.001 seconds 1206 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 = 6 29 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 = 2400 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 = 6 29 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) = 9.164 | 9.164 | 9.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11461.925 0 -11461.925 145615.04 96 0 -13755.706 0 -13755.706 11331.018 Loop time of 3.3898 on 1 procs for 96 steps with 2400 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 = -11461.9245067816 -13755.6926610155 -13755.7058996483 Force two-norm initial, final = 1851.5804 0.50175337 Force max component initial, final = 243.1153 0.078539514 Final line search alpha, max atom move = 0.84732557 0.066548539 Iterations, force evaluations = 96 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3595 | 3.3595 | 3.3595 | 0.0 | 99.11 Neigh | 0.014905 | 0.014905 | 0.014905 | 0.0 | 0.44 Comm | 0.0084728 | 0.0084728 | 0.0084728 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006935 | | | 0.20 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11582 ave 11582 max 11582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294288 ave 294288 max 294288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294288 Ave neighs/atom = 122.62 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 : 96 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.164 | 9.164 | 9.164 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96 0 -13755.706 0 -13755.706 11331.018 32923.191 102 0 -13756.963 0 -13756.963 121.89225 33061.691 Loop time of 0.146881 on 1 procs for 6 steps with 2400 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 = -13755.7058996483 -13756.9588561266 -13756.96270701 Force two-norm initial, final = 518.75948 4.4711428 Force max component initial, final = 498.24166 2.7752721 Final line search alpha, max atom move = 6.140814e-05 0.0001704243 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14502 | 0.14502 | 0.14502 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032001 | 0.00032001 | 0.00032001 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001544 | | | 1.05 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11598 ave 11598 max 11598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295476 ave 295476 max 295476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295476 Ave neighs/atom = 123.115 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 = 6 29 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) = 8.791 | 8.791 | 8.791 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13756.963 0 -13756.963 121.89225 Loop time of 5.61e-07 on 1 procs for 0 steps with 2400 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11514 ave 11514 max 11514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294958 ave 294958 max 294958 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 = 294958 Ave neighs/atom = 122.89917 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) = 8.791 | 8.791 | 8.791 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 -13756.963 -13756.963 26.867178 132.3254 9.2995043 121.89225 121.89225 133.43097 135.19477 97.051019 2.4982262 760.94815 Loop time of 6.32e-07 on 1 procs for 0 steps with 2400 atoms 316.5% 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 | | 6.32e-07 | | |100.00 Nlocal: 2400 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11514 ave 11514 max 11514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294958 ave 294958 max 294958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589916 ave 589916 max 589916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589916 Ave neighs/atom = 245.79833 Neighbor list builds = 0 Dangerous builds = 0 2400 -13756.96270701 eV 2.49822619277084 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03