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 -54.687395 0) to (25.779885 54.687395 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4273442 6.7159958 5.9143112 Created 451 atoms using lattice units in orthogonal box = (0 -54.687395 0) to (25.779885 54.687395 5.9143112) create_atoms CPU = 0.000 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4273442 6.7159958 5.9143112 Created 459 atoms using lattice units in orthogonal box = (0 -54.687395 0) to (25.779885 54.687395 5.9143112) create_atoms CPU = 0.000 seconds 459 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 = 7 27 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 = 910 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 = 7 27 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) = 7.261 | 7.261 | 7.261 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3311.155 0 -3311.155 33703.002 158 0 -3545.6114 0 -3545.6114 1486.9139 Loop time of 0.850008 on 1 procs for 158 steps with 910 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 = -3311.15504316691 -3545.60813211329 -3545.61141530222 Force two-norm initial, final = 257.21956 0.16086218 Force max component initial, final = 73.434293 0.044396071 Final line search alpha, max atom move = 1 0.044396071 Iterations, force evaluations = 158 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83062 | 0.83062 | 0.83062 | 0.0 | 97.72 Neigh | 0.0093184 | 0.0093184 | 0.0093184 | 0.0 | 1.10 Comm | 0.0061435 | 0.0061435 | 0.0061435 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003923 | | | 0.46 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60383 ave 60383 max 60383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60383 Ave neighs/atom = 66.354945 Neighbor list builds = 6 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.262 | 7.262 | 7.262 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158 0 -3545.6114 0 -3545.6114 1486.9139 16676.403 163 0 -3545.6924 0 -3545.6924 61.222858 16735.922 Loop time of 0.0203394 on 1 procs for 5 steps with 910 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3545.61141530222 -3545.69135029544 -3545.69237986083 Force two-norm initial, final = 36.025443 1.1727756 Force max component initial, final = 33.094819 0.87218297 Final line search alpha, max atom move = 0.00035066357 0.0003058428 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019687 | 0.019687 | 0.019687 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013592 | 0.00013592 | 0.00013592 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005161 | | | 2.54 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60365 ave 60365 max 60365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60365 Ave neighs/atom = 66.335165 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 = 7 27 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) = 6.894 | 6.894 | 6.894 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3545.6924 0 -3545.6924 61.222858 Loop time of 4.81e-07 on 1 procs for 0 steps with 910 atoms 0.0% 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 | | 4.81e-07 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60323 ave 60323 max 60323 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 = 60323 Ave neighs/atom = 66.289011 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) = 6.894 | 6.894 | 6.894 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 -3545.6924 -3545.6924 25.804354 109.84671 5.9043161 61.222858 61.222858 59.90771 83.856773 39.904091 2.7775453 764.29363 Loop time of 4.51e-07 on 1 procs for 0 steps with 910 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60323 ave 60323 max 60323 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120646 ave 120646 max 120646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120646 Ave neighs/atom = 132.57802 Neighbor list builds = 0 Dangerous builds = 0 910 -3545.69237986083 eV 2.77754534148575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00