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 -50.531897 0) to (61.888682 50.531897 10.243888) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9345312 6.22996 6.8292584 Created 1749 atoms using lattice units in orthogonal box = (0 -50.531897 0) to (61.888682 50.531897 10.243888) create_atoms CPU = 0.001 seconds 1749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9345312 6.22996 6.8292584 Created 1755 atoms using lattice units in orthogonal box = (0 -50.531897 0) to (61.888682 50.531897 10.243888) create_atoms CPU = 0.001 seconds 1755 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 = 16 25 3 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 24 atoms, new total = 3480 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 = 16 25 3 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) = 8.639 | 8.639 | 8.639 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12429.062 0 -12429.062 29994.232 148 0 -13560.274 0 -13560.274 -1034.9662 Loop time of 3.05727 on 1 procs for 148 steps with 3480 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 = -12429.061720695 -13560.2604211252 -13560.2735902443 Force two-norm initial, final = 714.69169 0.32837829 Force max component initial, final = 128.18898 0.046319808 Final line search alpha, max atom move = 1 0.046319808 Iterations, force evaluations = 148 275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0087 | 3.0087 | 3.0087 | 0.0 | 98.41 Neigh | 0.025309 | 0.025309 | 0.025309 | 0.0 | 0.83 Comm | 0.01027 | 0.01027 | 0.01027 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01294 | | | 0.42 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9864 ave 9864 max 9864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231166 ave 231166 max 231166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231166 Ave neighs/atom = 66.427011 Neighbor list builds = 4 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.642 | 8.642 | 8.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148 0 -13560.274 0 -13560.274 -1034.9662 64072.496 151 0 -13560.357 0 -13560.357 -56.77928 63927.365 Loop time of 0.0550893 on 1 procs for 3 steps with 3480 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 = -13560.2735902443 -13560.3514929091 -13560.3567860327 Force two-norm initial, final = 79.038696 4.699819 Force max component initial, final = 67.869615 4.1072458 Final line search alpha, max atom move = 7.8878748e-05 0.0003239744 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054059 | 0.054059 | 0.054059 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008587 | | | 1.56 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10041 ave 10041 max 10041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231384 ave 231384 max 231384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231384 Ave neighs/atom = 66.489655 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 = 16 25 3 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) = 8.274 | 8.274 | 8.274 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13560.357 0 -13560.357 -56.77928 Loop time of 7.21e-07 on 1 procs for 0 steps with 3480 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10058 ave 10058 max 10058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231438 ave 231438 max 231438 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 = 231438 Ave neighs/atom = 66.505172 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) = 8.274 | 8.274 | 8.274 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 -13560.357 -13560.357 61.874752 100.83057 10.246632 -56.77928 -56.77928 -12.432679 -102.7001 -55.205063 2.7632058 2050.7342 Loop time of 5.01e-07 on 1 procs for 0 steps with 3480 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10058 ave 10058 max 10058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231438 ave 231438 max 231438 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462876 ave 462876 max 462876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462876 Ave neighs/atom = 133.01034 Neighbor list builds = 0 Dangerous builds = 0 3480 -13560.3567860327 eV 2.76320579493862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03