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 = 4.0800001 4.0800001 4.0800001 Created orthogonal box = (0 -66.79248 0) to (47.229416 66.79248 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0491665 6.4798675 5.7699915 Created 1072 atoms using lattice units in orthogonal box = (0 -66.79248 0) to (47.229416 66.79248 5.7699915) create_atoms CPU = 0.001 seconds 1072 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0491665 6.4798675 5.7699915 Created 1080 atoms using lattice units in orthogonal box = (0 -66.79248 0) to (47.229416 66.79248 5.7699915) create_atoms CPU = 0.001 seconds 1080 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 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 8 atoms, new total = 2144 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 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) = 8.496 | 8.496 | 8.496 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4515.3267 0 -4515.3267 133795.31 124 0 -8155.7155 0 -8155.7155 3637.7316 Loop time of 2.59746 on 1 procs for 124 steps with 2144 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4515.32668338964 -8155.70766629236 -8155.71549880458 Force two-norm initial, final = 2527.9097 0.21588275 Force max component initial, final = 432.66272 0.024905787 Final line search alpha, max atom move = 1 0.024905787 Iterations, force evaluations = 124 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5642 | 2.5642 | 2.5642 | 0.0 | 98.72 Neigh | 0.014239 | 0.014239 | 0.014239 | 0.0 | 0.55 Comm | 0.011255 | 0.011255 | 0.011255 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007813 | | | 0.30 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12323 ave 12323 max 12323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213736 ave 213736 max 213736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213736 Ave neighs/atom = 99.690299 Neighbor list builds = 3 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.496 | 8.496 | 8.496 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -8155.7155 0 -8155.7155 3637.7316 36403.682 127 0 -8155.8592 0 -8155.8592 430.41515 36467.915 Loop time of 0.0563269 on 1 procs for 3 steps with 2144 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 = -8155.71549880458 -8155.85297329848 -8155.85916799413 Force two-norm initial, final = 151.44712 17.604571 Force max component initial, final = 113.20405 12.718848 Final line search alpha, max atom move = 6.1567333e-05 0.00078306556 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055346 | 0.055346 | 0.055346 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021507 | 0.00021507 | 0.00021507 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007655 | | | 1.36 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12353 ave 12353 max 12353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213928 ave 213928 max 213928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213928 Ave neighs/atom = 99.779851 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 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) = 8.127 | 8.127 | 8.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8155.8592 0 -8155.8592 430.41515 Loop time of 5.81e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12299 ave 12299 max 12299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213848 ave 213848 max 213848 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 = 213848 Ave neighs/atom = 99.742537 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) = 8.127 | 8.127 | 8.127 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 -8155.8592 -8155.8592 47.320079 133.73315 5.7627048 430.41515 430.41515 462.66057 559.40808 269.1768 2.7015617 1372.5277 Loop time of 5.41e-07 on 1 procs for 0 steps with 2144 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12299 ave 12299 max 12299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213848 ave 213848 max 213848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427696 ave 427696 max 427696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427696 Ave neighs/atom = 199.48507 Neighbor list builds = 0 Dangerous builds = 0 2144 -8155.85916799413 eV 2.7015617038058 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02