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_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.1820496 4.1820496 4.1820496 Created orthogonal box = (0 -42.648705 0) to (36.934862 42.648705 7.2435224) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6293342 6.5613392 7.2435224 Created 623 atoms using lattice units in orthogonal box = (0 -42.648705 0) to (36.934862 42.648705 7.2435224) create_atoms CPU = 0.001 seconds 623 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6293342 6.5613392 7.2435224 Created 629 atoms using lattice units in orthogonal box = (0 -42.648705 0) to (36.934862 42.648705 7.2435224) create_atoms CPU = 0.000 seconds 629 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 = 10 21 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 = 1252 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_985135773293_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 = 10 21 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) = 7.364 | 7.364 | 7.364 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4397.0534 0 -4397.0534 54995.058 113 0 -4873.2352 0 -4873.2352 4461.8029 Loop time of 0.818085 on 1 procs for 113 steps with 1252 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 = -4397.05338911435 -4873.23080840799 -4873.23518166373 Force two-norm initial, final = 351.31889 0.1942619 Force max component initial, final = 93.584825 0.041046517 Final line search alpha, max atom move = 1 0.041046517 Iterations, force evaluations = 113 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7975 | 0.7975 | 0.7975 | 0.0 | 97.48 Neigh | 0.012281 | 0.012281 | 0.012281 | 0.0 | 1.50 Comm | 0.0046389 | 0.0046389 | 0.0046389 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003661 | | | 0.45 Nlocal: 1252 ave 1252 max 1252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82920 ave 82920 max 82920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82920 Ave neighs/atom = 66.230032 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 : 113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.364 | 7.364 | 7.364 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113 0 -4873.2352 0 -4873.2352 4461.8029 22820.341 125 0 -4873.9163 0 -4873.9163 -16.133739 23081.782 Loop time of 0.0590835 on 1 procs for 12 steps with 1252 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 = -4873.23518166373 -4873.91479525317 -4873.916323833 Force two-norm initial, final = 128.61157 0.7128099 Force max component initial, final = 117.65457 0.33598616 Final line search alpha, max atom move = 0.00027347345 9.1883291e-05 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055409 | 0.055409 | 0.055409 | 0.0 | 93.78 Neigh | 0.0020325 | 0.0020325 | 0.0020325 | 0.0 | 3.44 Comm | 0.00034036 | 0.00034036 | 0.00034036 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001302 | | | 2.20 Nlocal: 1252 ave 1252 max 1252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82752 ave 82752 max 82752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82752 Ave neighs/atom = 66.095847 Neighbor list builds = 1 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 = 10 22 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) = 6.995 | 6.995 | 6.995 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4873.9163 0 -4873.9163 -16.133739 Loop time of 6.21e-07 on 1 procs for 0 steps with 1252 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 1252 ave 1252 max 1252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82756 ave 82756 max 82756 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 = 82756 Ave neighs/atom = 66.099042 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) = 6.995 | 6.995 | 6.995 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 -4873.9163 -4873.9163 36.934096 86.284644 7.2428309 -16.133739 -16.133739 -23.321335 -21.018474 -4.0614094 2.730086 1388.5277 Loop time of 4.51e-07 on 1 procs for 0 steps with 1252 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 1252 ave 1252 max 1252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5891 ave 5891 max 5891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82756 ave 82756 max 82756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 165512 ave 165512 max 165512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165512 Ave neighs/atom = 132.19808 Neighbor list builds = 0 Dangerous builds = 0 1252 -4873.91632383301 eV 2.73008604449617 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00