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 -76.520179 0) to (38.260089 76.520179 4.1498893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8515431 5.8515431 4.1498893 Created 680 atoms using lattice units in orthogonal box = (0 -76.520179 0) to (38.260089 76.520179 4.1498893) create_atoms CPU = 0.000 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8515431 5.8515431 4.1498893 Created 682 atoms using lattice units in orthogonal box = (0 -76.520179 0) to (38.260089 76.520179 4.1498893) create_atoms CPU = 0.000 seconds 682 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 38 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 = 1362 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 = 10 38 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) = 7.41 | 7.41 | 7.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4972.6884 0 -4972.6884 61852.45 83 0 -5253.758 0 -5253.758 6216.4476 Loop time of 0.681597 on 1 procs for 83 steps with 1362 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 = -4972.68841257816 -5253.75326568686 -5253.75804053761 Force two-norm initial, final = 235.26357 0.21231516 Force max component initial, final = 39.017189 0.044147462 Final line search alpha, max atom move = 1 0.044147462 Iterations, force evaluations = 83 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6732 | 0.6732 | 0.6732 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051189 | 0.0051189 | 0.0051189 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003276 | | | 0.48 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91222 ave 91222 max 91222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91222 Ave neighs/atom = 66.976505 Neighbor list builds = 0 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 : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.41 | 7.41 | 7.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 -5253.758 0 -5253.758 6216.4476 24299.004 88 0 -5253.9708 0 -5253.9708 336.84457 24385.584 Loop time of 0.0352649 on 1 procs for 5 steps with 1362 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 = -5253.75804053761 -5253.96579109172 -5253.97079488211 Force two-norm initial, final = 164.69349 10.395738 Force max component initial, final = 103.19812 9.4385942 Final line search alpha, max atom move = 3.7610021e-05 0.00035498573 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034152 | 0.034152 | 0.034152 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023406 | 0.00023406 | 0.00023406 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008787 | | | 2.49 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8590 ave 8590 max 8590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91522 ave 91522 max 91522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91522 Ave neighs/atom = 67.196769 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 = 10 38 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) = 7.034 | 7.034 | 7.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5253.9708 0 -5253.9708 336.84457 Loop time of 5.41e-07 on 1 procs for 0 steps with 1362 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: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8361 ave 8361 max 8361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91490 ave 91490 max 91490 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 = 91490 Ave neighs/atom = 67.173275 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) = 7.034 | 7.034 | 7.034 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 -5253.9708 -5253.9708 38.186856 153.36555 4.163815 336.84457 336.84457 249.47311 138.8471 622.2135 2.6639711 226.32439 Loop time of 4.81e-07 on 1 procs for 0 steps with 1362 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8361 ave 8361 max 8361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 91490 ave 91490 max 91490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182980 ave 182980 max 182980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182980 Ave neighs/atom = 134.34655 Neighbor list builds = 0 Dangerous builds = 0 1362 -5253.97079488211 eV 2.66397105080751 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00