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_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893 Created orthogonal box = (0 -79.392058 0) to (45.837026 79.392058 7.1878192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7628399 6.0737094 7.1878192 Created 1463 atoms using lattice units in orthogonal box = (0 -79.392058 0) to (45.837026 79.392058 7.1878192) create_atoms CPU = 0.001 seconds 1463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7628399 6.0737094 7.1878192 Created 1465 atoms using lattice units in orthogonal box = (0 -79.392058 0) to (45.837026 79.392058 7.1878192) create_atoms CPU = 0.001 seconds 1465 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 39 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 = 2924 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_113843830602_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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 39 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) = 8.348 | 8.348 | 8.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10756.872 0 -10756.872 30420.534 167 0 -11271.797 0 -11271.797 2824.3165 Loop time of 2.9322 on 1 procs for 167 steps with 2924 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 = -10756.8716087192 -11271.7872510901 -11271.7971759088 Force two-norm initial, final = 560.62328 0.31062973 Force max component initial, final = 257.69355 0.11410491 Final line search alpha, max atom move = 1 0.11410491 Iterations, force evaluations = 167 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8755 | 2.8755 | 2.8755 | 0.0 | 98.07 Neigh | 0.029477 | 0.029477 | 0.029477 | 0.0 | 1.01 Comm | 0.014252 | 0.014252 | 0.014252 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01293 | | | 0.44 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11655 ave 11655 max 11655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195450 ave 195450 max 195450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195450 Ave neighs/atom = 66.843365 Neighbor list builds = 6 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 : 167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.348 | 8.348 | 8.348 Mbytes Step Temp E_pair E_mol TotEng Press Volume 167 0 -11271.797 0 -11271.797 2824.3165 52314.326 169 0 -11271.886 0 -11271.886 -539.72529 52444.089 Loop time of 0.0474509 on 1 procs for 2 steps with 2924 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 = -11271.7971759088 -11271.8798512445 -11271.885671767 Force two-norm initial, final = 160.67111 30.927327 Force max component initial, final = 104.24837 20.980227 Final line search alpha, max atom move = 6.9928168e-05 0.0014671088 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046436 | 0.046436 | 0.046436 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020782 | 0.00020782 | 0.00020782 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008075 | | | 1.70 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11662 ave 11662 max 11662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195368 ave 195368 max 195368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195368 Ave neighs/atom = 66.815321 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 = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 12 39 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) = 7.979 | 7.979 | 7.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11271.886 0 -11271.886 -539.72529 Loop time of 3.41e-07 on 1 procs for 0 steps with 2924 atoms 293.3% 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 | | 3.41e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11662 ave 11662 max 11662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195275 ave 195275 max 195275 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 = 195275 Ave neighs/atom = 66.783516 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) = 7.979 | 7.979 | 7.979 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 -11271.886 -11271.886 45.837075 159.03911 7.1940876 -539.72529 -539.72529 -640.95045 -441.89154 -536.33389 2.6883695 1343.4598 Loop time of 3.5e-07 on 1 procs for 0 steps with 2924 atoms 571.4% 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 | | 3.5e-07 | | |100.00 Nlocal: 2924 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11662 ave 11662 max 11662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195275 ave 195275 max 195275 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390550 ave 390550 max 390550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390550 Ave neighs/atom = 133.56703 Neighbor list builds = 0 Dangerous builds = 0 2924 -11271.885671767 eV 2.68836949180814 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03