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 -63.147564 0) to (44.652071 63.147564 5.9143112) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.050327 7.201038 5.9143112 Created 912 atoms using lattice units in orthogonal box = (0 -63.147564 0) to (44.652071 63.147564 5.9143112) create_atoms CPU = 0.001 seconds 912 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.050327 7.201038 5.9143112 Created 916 atoms using lattice units in orthogonal box = (0 -63.147564 0) to (44.652071 63.147564 5.9143112) create_atoms CPU = 0.001 seconds 916 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 31 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 12 atoms, new total = 1816 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 31 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) = 7.941 | 7.941 | 7.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6836.6937 0 -6836.6937 16742.639 153 0 -7079.9904 0 -7079.9904 -2240.9452 Loop time of 1.69475 on 1 procs for 153 steps with 1816 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 = -6836.69370140285 -7079.98362198405 -7079.9903693067 Force two-norm initial, final = 236.56905 0.22087665 Force max component initial, final = 53.203328 0.035205337 Final line search alpha, max atom move = 1 0.035205337 Iterations, force evaluations = 153 295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6701 | 1.6701 | 1.6701 | 0.0 | 98.55 Neigh | 0.0063982 | 0.0063982 | 0.0063982 | 0.0 | 0.38 Comm | 0.010263 | 0.010263 | 0.010263 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007948 | | | 0.47 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8650 ave 8650 max 8650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121120 ave 121120 max 121120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121120 Ave neighs/atom = 66.696035 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 : 153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.941 | 7.941 | 7.941 Mbytes Step Temp E_pair E_mol TotEng Press Volume 153 0 -7079.9904 0 -7079.9904 -2240.9452 33352.806 160 0 -7080.2913 0 -7080.2913 -32.776031 33174.114 Loop time of 0.0524977 on 1 procs for 7 steps with 1816 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 = -7079.9903693067 -7080.29014392452 -7080.29134042403 Force two-norm initial, final = 102.7042 1.3009351 Force max component initial, final = 98.292432 0.8615397 Final line search alpha, max atom move = 0.00028791 0.00024804589 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051073 | 0.051073 | 0.051073 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002686 | 0.0002686 | 0.0002686 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001156 | | | 2.20 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8657 ave 8657 max 8657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121108 ave 121108 max 121108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121108 Ave neighs/atom = 66.689427 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 31 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) = 7.573 | 7.573 | 7.573 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7080.2913 0 -7080.2913 -32.776031 Loop time of 6.31e-07 on 1 procs for 0 steps with 1816 atoms 158.5% 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 | | 6.31e-07 | | |100.00 Nlocal: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8678 ave 8678 max 8678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121272 ave 121272 max 121272 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 = 121272 Ave neighs/atom = 66.779736 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) = 7.573 | 7.573 | 7.573 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 -7080.2913 -7080.2913 44.680588 125.49985 5.9161238 -32.776031 -32.776031 -41.635482 -40.164014 -16.528596 2.7623839 1700.01 Loop time of 4.81e-07 on 1 procs for 0 steps with 1816 atoms 207.9% 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: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8678 ave 8678 max 8678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121272 ave 121272 max 121272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242544 ave 242544 max 242544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242544 Ave neighs/atom = 133.55947 Neighbor list builds = 0 Dangerous builds = 0 1816 -7080.29134042403 eV 2.76238393513472 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01