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 -67.433523 0) to (33.716762 67.433523 4.1820496) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7059135 5.7059135 4.1820496 Created 520 atoms using lattice units in orthogonal box = (0 -67.433523 0) to (33.716762 67.433523 4.1820496) create_atoms CPU = 0.000 seconds 520 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7059135 5.7059135 4.1820496 Created 522 atoms using lattice units in orthogonal box = (0 -67.433523 0) to (33.716762 67.433523 4.1820496) 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_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 = 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) = 7.295 | 7.295 | 7.295 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3935.5777 0 -3935.5777 22578.642 38 0 -4059.5583 0 -4059.5583 2092.5372 Loop time of 0.225238 on 1 procs for 38 steps with 1042 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 = -3935.57773167482 -4059.55507008636 -4059.55834290183 Force two-norm initial, final = 132.34602 0.15866682 Force max component initial, final = 36.390052 0.028112027 Final line search alpha, max atom move = 1 0.028112027 Iterations, force evaluations = 38 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2204 | 0.2204 | 0.2204 | 0.0 | 97.85 Neigh | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.77 Comm | 0.0019518 | 0.0019518 | 0.0019518 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001145 | | | 0.51 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7613 ave 7613 max 7613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69424 ave 69424 max 69424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69424 Ave neighs/atom = 66.62572 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.295 | 7.295 | 7.295 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -4059.5583 0 -4059.5583 2092.5372 19016.951 46 0 -4059.7566 0 -4059.7566 -25.91532 19126.113 Loop time of 0.0358079 on 1 procs for 8 steps with 1042 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 = -4059.55834290183 -4059.75651027474 -4059.75657562044 Force two-norm initial, final = 57.110823 0.74435939 Force max component initial, final = 53.098296 0.65309185 Final line search alpha, max atom move = 0.0014798543 0.0009664808 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.032776 | 0.032776 | 0.032776 | 0.0 | 91.53 Neigh | 0.0017344 | 0.0017344 | 0.0017344 | 0.0 | 4.84 Comm | 0.00031325 | 0.00031325 | 0.00031325 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009841 | | | 2.75 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7598 ave 7598 max 7598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69356 ave 69356 max 69356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69356 Ave neighs/atom = 66.560461 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 = 9 34 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) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4059.7566 0 -4059.7566 -25.91532 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: 7598 ave 7598 max 7598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69374 ave 69374 max 69374 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 = 69374 Ave neighs/atom = 66.577735 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) = 6.927 | 6.927 | 6.927 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 -4059.7566 -4059.7566 33.639842 135.82262 4.1860138 -25.91532 -25.91532 -5.4333591 -17.551852 -54.760749 2.6951253 547.16344 Loop time of 4.31e-07 on 1 procs for 0 steps with 1042 atoms 464.0% 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 | | 4.31e-07 | | |100.00 Nlocal: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7598 ave 7598 max 7598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69374 ave 69374 max 69374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138748 ave 138748 max 138748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138748 Ave neighs/atom = 133.15547 Neighbor list builds = 0 Dangerous builds = 0 1042 -4059.75657562044 eV 2.69512527483248 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00