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 -46.950638 0) to (20.330223 46.950638 7.1878192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7767409 5.8688298 7.1878192 Created 384 atoms using lattice units in orthogonal box = (0 -46.950638 0) to (20.330223 46.950638 7.1878192) create_atoms CPU = 0.000 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7767409 5.8688298 7.1878192 Created 396 atoms using lattice units in orthogonal box = (0 -46.950638 0) to (20.330223 46.950638 7.1878192) create_atoms CPU = 0.000 seconds 396 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 = 5 23 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 = 776 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 = 5 23 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) = 7.231 | 7.231 | 7.231 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2518.5985 0 -2518.5985 157686.08 69 0 -2985.4428 0 -2985.4428 27757.19 Loop time of 0.313774 on 1 procs for 69 steps with 776 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 = -2518.59846722727 -2985.44025855148 -2985.44281573393 Force two-norm initial, final = 330.97904 0.19754036 Force max component initial, final = 61.087059 0.041039426 Final line search alpha, max atom move = 1 0.041039426 Iterations, force evaluations = 69 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30879 | 0.30879 | 0.30879 | 0.0 | 98.41 Neigh | 0.0013033 | 0.0013033 | 0.0013033 | 0.0 | 0.42 Comm | 0.0021828 | 0.0021828 | 0.0021828 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001502 | | | 0.48 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4633 ave 4633 max 4633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 67.134021 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.231 | 7.231 | 7.231 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -2985.4428 0 -2985.4428 27757.19 13721.79 82 0 -2987.4544 0 -2987.4544 -90.019153 13948.365 Loop time of 0.0428438 on 1 procs for 13 steps with 776 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 = -2985.44281573393 -2987.45435697904 -2987.45442838872 Force two-norm initial, final = 413.46321 1.5126657 Force max component initial, final = 268.37748 1.2367621 Final line search alpha, max atom move = 0.00067211527 0.00083124672 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040032 | 0.040032 | 0.040032 | 0.0 | 93.44 Neigh | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 3.14 Comm | 0.00030722 | 0.00030722 | 0.00030722 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00116 | | | 2.71 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4665 ave 4665 max 4665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51816 ave 51816 max 51816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51816 Ave neighs/atom = 66.773196 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 = 5 24 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) = 6.863 | 6.863 | 6.863 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2987.4544 0 -2987.4544 -90.019153 Loop time of 4.41e-07 on 1 procs for 0 steps with 776 atoms 226.8% 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 | | 4.41e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4665 ave 4665 max 4665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51816 ave 51816 max 51816 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 = 51816 Ave neighs/atom = 66.773196 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) = 6.863 | 6.863 | 6.863 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 -2987.4544 -2987.4544 20.368556 94.986384 7.2094426 -90.019153 -90.019153 -142.32833 -56.935718 -70.793411 2.6279171 572.53306 Loop time of 4.71e-07 on 1 procs for 0 steps with 776 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4665 ave 4665 max 4665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51816 ave 51816 max 51816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103632 ave 103632 max 103632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103632 Ave neighs/atom = 133.54639 Neighbor list builds = 0 Dangerous builds = 0 776 -2987.45442838872 eV 2.62791711912005 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00