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 -70.068532 0) to (35.034266 70.068532 3.7999997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3581818 5.3581818 3.7999997 Created 680 atoms using lattice units in orthogonal box = (0 -70.068532 0) to (35.034266 70.068532 3.7999997) create_atoms CPU = 0.000 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3581818 5.3581818 3.7999997 Created 682 atoms using lattice units in orthogonal box = (0 -70.068532 0) to (35.034266 70.068532 3.7999997) create_atoms CPU = 0.000 seconds 682 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 = 8 30 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 = 1362 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 = 8 30 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) = 7.897 | 7.897 | 7.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7034.2333 0 -7034.2333 146154.12 95 0 -7813.0805 0 -7813.0805 10150.556 Loop time of 1.90105 on 1 procs for 95 steps with 1362 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 = -7034.23330752481 -7813.07351611183 -7813.08052278304 Force two-norm initial, final = 888.14945 0.41619822 Force max component initial, final = 156.20034 0.10126203 Final line search alpha, max atom move = 1 0.10126203 Iterations, force evaluations = 95 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8809 | 1.8809 | 1.8809 | 0.0 | 98.94 Neigh | 0.0076784 | 0.0076784 | 0.0076784 | 0.0 | 0.40 Comm | 0.0082557 | 0.0082557 | 0.0082557 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004199 | | | 0.22 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12628 ave 12628 max 12628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 166808 ave 166808 max 166808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166808 Ave neighs/atom = 122.47283 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 : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.897 | 7.897 | 7.897 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -7813.0805 0 -7813.0805 10150.556 18656.475 100 0 -7813.6507 0 -7813.6507 342.62662 18724.548 Loop time of 0.0733279 on 1 procs for 5 steps with 1362 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 = -7813.08052278304 -7813.64549577883 -7813.65069995178 Force two-norm initial, final = 270.32443 7.830805 Force max component initial, final = 252.2634 6.0167921 Final line search alpha, max atom move = 7.1748903e-05 0.00043169823 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072103 | 0.072103 | 0.072103 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027623 | 0.00027623 | 0.00027623 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009487 | | | 1.29 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11641 ave 11641 max 11641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167482 ave 167482 max 167482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167482 Ave neighs/atom = 122.96769 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 = 8 31 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) = 7.519 | 7.519 | 7.519 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7813.6507 0 -7813.6507 342.62662 Loop time of 5.81e-07 on 1 procs for 0 steps with 1362 atoms 172.1% 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: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11657 ave 11657 max 11657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167106 ave 167106 max 167106 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 = 167106 Ave neighs/atom = 122.69163 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) = 7.519 | 7.519 | 7.519 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 -7813.6507 -7813.6507 34.992844 140.7373 3.8020944 342.62662 342.62662 414.89988 517.03532 95.944659 2.4496559 178.61746 Loop time of 6.71e-07 on 1 procs for 0 steps with 1362 atoms 447.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11657 ave 11657 max 11657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167106 ave 167106 max 167106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334212 ave 334212 max 334212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334212 Ave neighs/atom = 245.38326 Neighbor list builds = 0 Dangerous builds = 0 1362 -7813.65069995178 eV 2.44965592570482 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02