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 -50.466814 0) to (16.822271 50.466814 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9477269 4.9477269 4.0800001 Created 204 atoms using lattice units in orthogonal box = (0 -50.466814 0) to (16.822271 50.466814 4.0800001) create_atoms CPU = 0.000 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9477269 4.9477269 4.0800001 Created 206 atoms using lattice units in orthogonal box = (0 -50.466814 0) to (16.822271 50.466814 4.0800001) create_atoms CPU = 0.000 seconds 206 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 = 4 22 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 2 atoms, new total = 408 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 = 4 22 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) = 7.093 | 7.093 | 7.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1360.9666 0 -1360.9666 104446.79 53 0 -1548.8675 0 -1548.8675 8493.4171 Loop time of 0.225765 on 1 procs for 53 steps with 408 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 = -1360.9666223196 -1548.86643002714 -1548.86749695672 Force two-norm initial, final = 426.02959 0.10077661 Force max component initial, final = 134.58485 0.02318463 Final line search alpha, max atom move = 1 0.02318463 Iterations, force evaluations = 53 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22203 | 0.22203 | 0.22203 | 0.0 | 98.35 Neigh | 0.00099463 | 0.00099463 | 0.00099463 | 0.0 | 0.44 Comm | 0.0019187 | 0.0019187 | 0.0019187 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008181 | | | 0.36 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5202 ave 5202 max 5202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40634 ave 40634 max 40634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40634 Ave neighs/atom = 99.593137 Neighbor list builds = 1 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.093 | 7.093 | 7.093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1548.8675 0 -1548.8675 8493.4171 6927.5663 63 0 -1549.0278 0 -1549.0278 91.943186 6959.4282 Loop time of 0.029062 on 1 procs for 10 steps with 408 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 = -1548.86749695672 -1549.02771565482 -1549.02781461854 Force two-norm initial, final = 65.853633 1.1696363 Force max component initial, final = 50.60458 0.94380678 Final line search alpha, max atom move = 0.00063272269 0.00059716797 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028079 | 0.028079 | 0.028079 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002305 | 0.0002305 | 0.0002305 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007526 | | | 2.59 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40692 ave 40692 max 40692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40692 Ave neighs/atom = 99.735294 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 = 4 22 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) = 6.724 | 6.724 | 6.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1549.0278 0 -1549.0278 91.943186 Loop time of 6.71e-07 on 1 procs for 0 steps with 408 atoms 149.0% 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: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40636 ave 40636 max 40636 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 = 40636 Ave neighs/atom = 99.598039 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) = 6.724 | 6.724 | 6.724 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 -1549.0278 -1549.0278 16.79151 101.80269 4.0712199 91.943186 91.943186 122.79148 219.1509 -66.112819 2.6509207 256.91185 Loop time of 4.41e-07 on 1 procs for 0 steps with 408 atoms 453.5% 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 | | 4.41e-07 | | |100.00 Nlocal: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5171 ave 5171 max 5171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40636 ave 40636 max 40636 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81272 ave 81272 max 81272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81272 Ave neighs/atom = 199.19608 Neighbor list builds = 0 Dangerous builds = 0 408 -1549.02781461854 eV 2.6509207486206 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00