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 -66.914955 0) to (33.457478 66.914955 4.1498893) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6620347 5.6620347 4.1498893 Created 520 atoms using lattice units in orthogonal box = (0 -66.914955 0) to (33.457478 66.914955 4.1498893) create_atoms CPU = 0.000 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6620347 5.6620347 4.1498893 Created 522 atoms using lattice units in orthogonal box = (0 -66.914955 0) to (33.457478 66.914955 4.1498893) create_atoms CPU = 0.000 seconds 522 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 = 9 33 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 = 1042 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 = 9 33 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) = 7.298 | 7.298 | 7.298 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3863.4034 0 -3863.4034 37773.479 31 0 -4014.8005 0 -4014.8005 10016.936 Loop time of 0.166325 on 1 procs for 31 steps with 1042 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3863.4034244001 -4014.79653345448 -4014.80051066065 Force two-norm initial, final = 201.22872 0.19259034 Force max component initial, final = 57.288417 0.047895008 Final line search alpha, max atom move = 1 0.047895008 Iterations, force evaluations = 31 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16225 | 0.16225 | 0.16225 | 0.0 | 97.55 Neigh | 0.0017182 | 0.0017182 | 0.0017182 | 0.0 | 1.03 Comm | 0.0014371 | 0.0014371 | 0.0014371 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009225 | | | 0.55 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658 ave 7658 max 7658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69648 ave 69648 max 69648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69648 Ave neighs/atom = 66.840691 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -4014.8005 0 -4014.8005 10016.936 18581.591 38 0 -4015.2267 0 -4015.2267 -271.11953 18696.27 Loop time of 0.0373503 on 1 procs for 7 steps with 1042 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4014.80051066065 -4015.22507017688 -4015.22673503282 Force two-norm initial, final = 203.2918 7.8131659 Force max component initial, final = 137.13153 7.4449169 Final line search alpha, max atom move = 0.00010478925 0.00078014729 Iterations, force evaluations = 7 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.03602 | 0.03602 | 0.03602 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028219 | 0.00028219 | 0.00028219 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001048 | | | 2.81 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69632 ave 69632 max 69632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69632 Ave neighs/atom = 66.825336 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 = 9 33 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) = 6.929 | 6.929 | 6.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4015.2267 0 -4015.2267 -271.11953 Loop time of 5.71e-07 on 1 procs for 0 steps with 1042 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658 ave 7658 max 7658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69588 ave 69588 max 69588 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 = 69588 Ave neighs/atom = 66.783109 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) = 6.929 | 6.929 | 6.929 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 -4015.2267 -4015.2267 33.411564 134.55696 4.1586465 -271.11953 -271.11953 -637.11651 24.701828 -200.9439 2.6504957 500.18905 Loop time of 4.61e-07 on 1 procs for 0 steps with 1042 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658 ave 7658 max 7658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69588 ave 69588 max 69588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139176 ave 139176 max 139176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139176 Ave neighs/atom = 133.56622 Neighbor list builds = 0 Dangerous builds = 0 1042 -4015.22673503282 eV 2.65049572547273 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00