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 -50.704657 0) to (41.400179 50.704657 10.243888) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9143112 5.8638038 6.8292584 Created 1175 atoms using lattice units in orthogonal box = (0 -50.704657 0) to (41.400179 50.704657 10.243888) create_atoms CPU = 0.001 seconds 1175 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9143112 5.8638038 6.8292584 Created 1183 atoms using lattice units in orthogonal box = (0 -50.704657 0) to (41.400179 50.704657 10.243888) create_atoms CPU = 0.001 seconds 1183 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 = 11 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 7 atoms, new total = 2351 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 = 11 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) = 8.012 | 8.012 | 8.012 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8346.0982 0 -8346.0982 41079.867 86 0 -9153.7332 0 -9153.7332 2305.3694 Loop time of 1.21881 on 1 procs for 86 steps with 2351 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 = -8346.09821644861 -9153.72491592235 -9153.73323428592 Force two-norm initial, final = 499.23791 0.26588029 Force max component initial, final = 55.222482 0.061988058 Final line search alpha, max atom move = 1 0.061988058 Iterations, force evaluations = 86 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 98.49 Neigh | 0.0080728 | 0.0080728 | 0.0080728 | 0.0 | 0.66 Comm | 0.0047894 | 0.0047894 | 0.0047894 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005511 | | | 0.45 Nlocal: 2351 ave 2351 max 2351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7547 ave 7547 max 7547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155876 ave 155876 max 155876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155876 Ave neighs/atom = 66.301999 Neighbor list builds = 2 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 : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.012 | 8.012 | 8.012 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -9153.7332 0 -9153.7332 2305.3694 43007.566 93 0 -9154.1046 0 -9154.1046 -37.466001 43268.93 Loop time of 0.0655269 on 1 procs for 7 steps with 2351 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 = -9153.73323428593 -9154.10033245194 -9154.10455958597 Force two-norm initial, final = 123.93712 2.1480866 Force max component initial, final = 110.23695 1.8087517 Final line search alpha, max atom move = 0.00012785799 0.00023126334 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064089 | 0.064089 | 0.064089 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001208 | | | 1.84 Nlocal: 2351 ave 2351 max 2351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7512 ave 7512 max 7512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155894 ave 155894 max 155894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155894 Ave neighs/atom = 66.309655 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 = 11 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) = 7.641 | 7.641 | 7.641 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9154.1046 0 -9154.1046 -37.466001 Loop time of 7.41e-07 on 1 procs for 0 steps with 2351 atoms 135.0% 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 | | 7.41e-07 | | |100.00 Nlocal: 2351 ave 2351 max 2351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7514 ave 7514 max 7514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155734 ave 155734 max 155734 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 = 155734 Ave neighs/atom = 66.241599 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) = 7.641 | 7.641 | 7.641 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 -9154.1046 -9154.1046 41.413226 102.09878 10.23332 -37.466001 -37.466001 -66.996173 -37.651148 -7.7506834 2.6926229 1843.834 Loop time of 5.61e-07 on 1 procs for 0 steps with 2351 atoms 356.5% 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: 2351 ave 2351 max 2351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7514 ave 7514 max 7514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155734 ave 155734 max 155734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311468 ave 311468 max 311468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311468 Ave neighs/atom = 132.4832 Neighbor list builds = 0 Dangerous builds = 0 2351 -9154.10455958597 eV 2.69262289523135 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01