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 -44.962202 0) to (55.067227 44.962202 9.3080602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2933973 5.7808546 6.2053735 Created 1667 atoms using lattice units in orthogonal box = (0 -44.962202 0) to (55.067227 44.962202 9.3080602) create_atoms CPU = 0.001 seconds 1667 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2933973 5.7808546 6.2053735 Created 1691 atoms using lattice units in orthogonal box = (0 -44.962202 0) to (55.067227 44.962202 9.3080602) create_atoms CPU = 0.001 seconds 1691 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 = 12 20 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 = 3358 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 = 12 20 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) = 9.755 | 9.755 | 9.755 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16140.094 0 -16140.094 180362.76 238 0 -19217.926 0 -19217.926 18015.578 Loop time of 10.7266 on 1 procs for 238 steps with 3358 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 = -16140.0940872885 -19217.9096702431 -19217.9262800145 Force two-norm initial, final = 1975.1546 0.47178835 Force max component initial, final = 215.65473 0.072884572 Final line search alpha, max atom move = 0.33130622 0.024147113 Iterations, force evaluations = 238 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.575 | 10.575 | 10.575 | 0.0 | 98.59 Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 1.03 Comm | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02061 | | | 0.19 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13259 ave 13259 max 13259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412696 ave 412696 max 412696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412696 Ave neighs/atom = 122.89934 Neighbor list builds = 11 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 : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.76 | 15.76 | 15.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -19217.926 0 -19217.926 18015.578 46092.467 247 0 -19222.261 0 -19222.261 16.129879 46406.129 Loop time of 0.280028 on 1 procs for 9 steps with 3358 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 = -19217.9262800143 -19222.2511757305 -19222.2609981855 Force two-norm initial, final = 1137.1867 2.0318411 Force max component initial, final = 1086.9899 0.96010914 Final line search alpha, max atom move = 2.911622e-05 2.7954749e-05 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27712 | 0.27712 | 0.27712 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051244 | 0.00051244 | 0.00051244 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002398 | | | 0.86 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13270 ave 13270 max 13270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412726 ave 412726 max 412726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412726 Ave neighs/atom = 122.90828 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 = 12 20 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) = 14.89 | 14.89 | 14.89 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19222.261 0 -19222.261 16.129879 Loop time of 5.51e-07 on 1 procs for 0 steps with 3358 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13329 ave 13329 max 13329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412127 ave 412127 max 412127 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 = 412127 Ave neighs/atom = 122.7299 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) = 14.89 | 14.89 | 14.89 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 -19222.261 -19222.261 55.046202 90.67787 9.2970822 16.129879 16.129879 33.135213 9.2954477 5.9589753 2.5180834 1864.0727 Loop time of 6.72e-07 on 1 procs for 0 steps with 3358 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 | | 6.72e-07 | | |100.00 Nlocal: 3358 ave 3358 max 3358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13329 ave 13329 max 13329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 412127 ave 412127 max 412127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824254 ave 824254 max 824254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824254 Ave neighs/atom = 245.4598 Neighbor list builds = 0 Dangerous builds = 0 3358 -19222.2609981855 eV 2.51808336587608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11