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 -78.906754 0) to (39.453377 78.906754 4.1820496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7628528 5.7628528 4.1820496 Created 712 atoms using lattice units in orthogonal box = (0 -78.906754 0) to (39.453377 78.906754 4.1820496) create_atoms CPU = 0.001 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7628528 5.7628528 4.1820496 Created 714 atoms using lattice units in orthogonal box = (0 -78.906754 0) to (39.453377 78.906754 4.1820496) create_atoms CPU = 0.000 seconds 714 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 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 10 atoms, new total = 1416 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 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) = 7.429 | 7.429 | 7.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5356.5873 0 -5356.5873 11182.887 165 0 -5518.441 0 -5518.441 -982.60458 Loop time of 1.41227 on 1 procs for 165 steps with 1416 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 = -5356.58734902453 -5518.43620388684 -5518.44101494321 Force two-norm initial, final = 203.02895 0.19025655 Force max component initial, final = 65.987242 0.037593028 Final line search alpha, max atom move = 1 0.037593028 Iterations, force evaluations = 165 315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3878 | 1.3878 | 1.3878 | 0.0 | 98.27 Neigh | 0.0071112 | 0.0071112 | 0.0071112 | 0.0 | 0.50 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006696 | | | 0.47 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9609 ave 9609 max 9609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94398 ave 94398 max 94398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94398 Ave neighs/atom = 66.665254 Neighbor list builds = 3 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 : 165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.429 | 7.429 | 7.429 Mbytes Step Temp E_pair E_mol TotEng Press Volume 165 0 -5518.441 0 -5518.441 -982.60458 26038.594 167 0 -5518.4675 0 -5518.4675 197.0035 25963.805 Loop time of 0.0179898 on 1 procs for 2 steps with 1416 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 = -5518.44101494321 -5518.46295337068 -5518.46745631402 Force two-norm initial, final = 29.247646 6.3233234 Force max component initial, final = 23.111658 5.6867986 Final line search alpha, max atom move = 0.00013675751 0.0007777124 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017433 | 0.017433 | 0.017433 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012956 | 0.00012956 | 0.00012956 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004277 | | | 2.38 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9624 ave 9624 max 9624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94372 ave 94372 max 94372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94372 Ave neighs/atom = 66.646893 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 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) = 7.06 | 7.06 | 7.06 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5518.4675 0 -5518.4675 197.0035 Loop time of 5.31e-07 on 1 procs for 0 steps with 1416 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9634 ave 9634 max 9634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94398 ave 94398 max 94398 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 = 94398 Ave neighs/atom = 66.665254 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) = 7.06 | 7.06 | 7.06 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 -5518.4675 -5518.4675 39.375047 157.67235 4.182074 197.0035 197.0035 123.94193 116.14511 350.92345 2.6821529 571.66891 Loop time of 5.61e-07 on 1 procs for 0 steps with 1416 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9634 ave 9634 max 9634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 94398 ave 94398 max 94398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188796 ave 188796 max 188796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188796 Ave neighs/atom = 133.33051 Neighbor list builds = 0 Dangerous builds = 0 1416 -5518.46745631402 eV 2.68215288154388 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01